Materials ID
stringlengths 5
8
| Formula
stringlengths 1
14
| l
int64 1
72
| Atomic sites per cell
int64 1
252
| Crystal system
stringclasses 7
values | Space group [Number]
stringclasses 139
values | Formation energy (eV/atom)
float64 -1.82
2.07
| Energy relative to convex hull (eV/atom)
stringclasses 394
values | Structure search
stringclasses 18
values | Averaged magnetic moment (μB/atom)
float64 0
2.72
| Magnetic polarization, Js (T)
float64 0
2.5
| Magnetic easy axis
stringclasses 6
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)
stringclasses 386
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).1
stringclasses 242
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).2
stringclasses 208
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).3
stringclasses 26
values | Curie temperature, TC (K)
stringclasses 4
values | Methods
stringclasses 1
value | References
stringlengths 2
11
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MMD-801
|
Fe3Co3S2
| 2 | 16 |
triclinic
|
P-1 [2]
| -0.103 |
0.186
|
AGA search
| 1.45 | 1.21 |
c
|
0.25
|
0.44
|
0.19
|
.
|
.
|
DFT
|
MS
|
MMD-802
|
Fe3Co3S2
| 2 | 16 |
triclinic
|
P1 [1]
| -0.084 |
0.206
|
AGA search
| 1.5 | 1.24 |
c
|
0.87
|
0.68
|
-0.19
|
.
|
.
|
DFT
|
MS
|
MMD-803
|
Fe3Co3S2
| 2 | 16 |
triclinic
|
P-1 [2]
| -0.103 |
0.187
|
AGA search
| 1.44 | 1.21 |
c
|
0.24
|
0.44
|
0.2
|
.
|
.
|
DFT
|
MS
|
MMD-804
|
Co4Ge
| 4 | 20 |
monoclinic
|
C2/m [12]
| -0.047 |
0.033
|
AGA search
| 0.97 | 1.01 |
b
|
0.45
|
-0.21
|
-0.66
|
.
|
.
|
DFT
|
MS
|
MMD-805
|
Co4Ge
| 4 | 20 |
monoclinic
|
P2/m [10]
| -0.043 |
0.037
|
AGA search
| 0.99 | 1.03 |
b
|
-0.27
|
-0.45
|
-0.17
|
.
|
.
|
DFT
|
MS
|
MMD-806
|
Co4Ge
| 2 | 10 |
tetragonal
|
I4/m [87]
| -0.038 |
0.043
|
AGA search
| 0.99 | 1.03 |
c
|
1.42
|
.
|
.
|
.
|
.
|
DFT
|
MS
|
MMD-807
|
Co4Ge
| 4 | 20 |
monoclinic
|
Pm [6]
| -0.045 |
0.035
|
AGA search
| 1.03 | 1.07 |
a
|
-0.07
|
0.99
|
1.06
|
.
|
.
|
DFT
|
MS
|
MMD-808
|
Co5Ge
| 2 | 12 |
orthorhombic
|
Cmmm [65]
| -0.031 |
0.036
|
AGA search
| 1.1 | 1.15 |
c
|
0.52
|
0.19
|
-0.33
|
.
|
.
|
DFT
|
MS
|
MMD-809
|
Co4Ge
| 4 | 20 |
monoclinic
|
P2_1/m [11]
| -0.043 |
0.038
|
AGA search
| 1.01 | 1.04 |
c
|
0.53
|
1.67
|
1.14
|
.
|
.
|
DFT
|
MS
|
MMD-810
|
Co5Ge
| 8 | 48 |
orthorhombic
|
Aem2 [39]
| -0.044 |
0.023
|
AGA search
| 1.15 | 1.2 |
a
|
-0.21
|
-0.02
|
0.18
|
.
|
.
|
DFT
|
MS
|
MMD-811
|
Co4Ge
| 4 | 20 |
monoclinic
|
P2_1/m [11]
| -0.053 |
0.028
|
AGA search
| 1.03 | 1.07 |
c
|
0.88
|
1.11
|
0.23
|
.
|
.
|
DFT
|
MS
|
MMD-812
|
Co5Ge2
| 4 | 28 |
monoclinic
|
C2/m [12]
| -0.065 |
0.05
|
AGA search
| 0.64 | 0.64 |
b
|
-0.33
|
-1.07
|
-0.74
|
.
|
.
|
DFT
|
MS
|
MMD-813
|
Co5Ge2
| 4 | 28 |
orthorhombic
|
Imma [74]
| -0.043 |
0.072
|
AGA search
| 0.53 | 0.54 |
b
|
0.68
|
-0.71
|
-1.39
|
.
|
.
|
DFT
|
MS
|
MMD-814
|
Co5Ge
| 2 | 12 |
monoclinic
|
P2/c [13]
| -0.055 |
0.012
|
AGA search
| 1.15 | 1.2 |
c
|
0.07
|
0.47
|
0.4
|
.
|
.
|
DFT
|
MS
|
MMD-815
|
Co5Ge
| 4 | 24 |
monoclinic
|
Pm [6]
| -0.04 |
0.027
|
AGA search
| 1.15 | 1.2 |
c
|
0.32
|
0.15
|
-0.17
|
.
|
.
|
DFT
|
MS
|
MMD-816
|
Co5Ge
| 2 | 12 |
monoclinic
|
P2_1/m [11]
| -0.045 |
0.023
|
AGA search
| 1.15 | 1.2 |
a
|
-0.62
|
-0.14
|
0.48
|
.
|
.
|
DFT
|
MS
|
MMD-817
|
Fe3B
| 4 | 16 |
orthorhombic
|
Pnma [62]
| 0.115 |
0.35
|
AGA search
| 1.74 | 1.72 |
a
|
-0.69
|
0.68
|
1.36
|
.
|
.
|
DFT
|
MS
|
MMD-818
|
Fe3B
| 4 | 16 |
orthorhombic
|
Pnma [62]
| -0.071 |
0.163
|
AGA search
| 1.73 | 1.76 |
a
|
-1.44
|
-0.58
|
0.86
|
.
|
.
|
DFT
|
MS
|
MMD-819
|
Fe3C
| 2 | 8 |
hexagonal
|
P6_322 [182]
| 0.861 |
0.861
|
AGA search
| 1.81 | 1.52 |
ab plane
|
-0.2
|
.
|
.
|
.
|
.
|
DFT
|
MS
|
MMD-820
|
Fe3C
| 4 | 16 |
orthorhombic
|
Pnma [62]
| 0.495 |
0.495
|
AGA search
| 1.87 | 1.85 |
a
|
-0.73
|
1.06
|
1.8
|
.
|
.
|
DFT
|
MS
|
MMD-821
|
Fe3C
| 4 | 16 |
orthorhombic
|
Pnma [62]
| 0.545 |
0.545
|
AGA search
| 1.77 | 1.59 |
a
|
-1.58
|
0.15
|
1.73
|
.
|
.
|
DFT
|
MS
|
MMD-822
|
Fe3C
| 4 | 16 |
orthorhombic
|
Pnma [62]
| 0.352 |
0.352
|
AGA search
| 1.78 | 1.82 |
a
|
-1.16
|
0.3
|
1.47
|
.
|
.
|
DFT
|
MS
|
MMD-823
|
Fe3C
| 2 | 8 |
hexagonal
|
P6_322 [182]
| 0.579 |
0.579
|
AGA search
| 1.78 | 1.59 |
c
|
0.11
|
.
|
.
|
.
|
.
|
DFT
|
MS
|
MMD-824
|
Fe3N
| 2 | 8 |
hexagonal
|
P6_322 [182]
| 0.697 |
0.765
|
AGA search
| 2.15 | 1.8 |
c
|
0.16
|
.
|
.
|
.
|
.
|
DFT
|
MS
|
MMD-825
|
Fe3N
| 8 | 32 |
trigonal
|
P312 [149]
| 0.669 |
0.737
|
AGA search
| 2.16 | 1.83 |
c
|
1.02
|
0
|
-1.02
|
.
|
.
|
DFT
|
MS
|
MMD-826
|
Fe3N
| 2 | 8 |
hexagonal
|
P6_322 [182]
| 0.454 |
0.522
|
AGA search
| 2.08 | 1.86 |
ab plane
|
-1.19
|
.
|
.
|
.
|
.
|
DFT
|
MS
|
MMD-827
|
Fe3N
| 8 | 32 |
trigonal
|
P312 [149]
| 0.673 |
0.74
|
AGA search
| 1.86 | 1.88 |
b
|
0.03
|
0
|
-0.03
|
.
|
.
|
DFT
|
MS
|
MMD-828
|
Fe3P
| 8 | 32 |
tetragonal
|
I-4 [82]
| -0.353 |
0.003
|
AGA search
| 1.42 | 1.47 |
c
|
1.45
|
0.05
|
-1.41
|
.
|
.
|
DFT
|
MS
|
MMD-829
|
Co3P
| 8 | 32 |
tetragonal
|
I-4 [82]
| -0.337 |
0.051
|
AGA search
| 0.72 | 0.77 |
c
|
0.37
|
0.01
|
-0.36
|
.
|
.
|
DFT
|
MS
|
MMD-830
|
Fe3P
| 8 | 32 |
tetragonal
|
I-4 [82]
| -0.356 |
0
|
AGA search
| 1.41 | 1.47 |
ab plane
|
-0.15
|
0
|
0.15
|
.
|
.
|
DFT
|
MS
|
MMD-831
|
Fe3P
| 4 | 16 |
orthorhombic
|
Pnma [62]
| -0.28 |
0.077
|
AGA search
| 1.42 | 1.45 |
a
|
-0.3
|
-0.12
|
0.18
|
.
|
.
|
DFT
|
MS
|
MMD-832
|
Co3P
| 8 | 32 |
tetragonal
|
I-4 [82]
| -0.341 |
0.047
|
AGA search
| 0.72 | 0.78 |
c
|
0.24
|
0
|
-0.24
|
.
|
.
|
DFT
|
MS
|
MMD-833
|
Co3P
| 4 | 16 |
orthorhombic
|
Pnma [62]
| -0.291 |
0.096
|
AGA search
| 0.55 | 0.59 |
a
|
-0.37
|
-0.01
|
0.36
|
.
|
.
|
DFT
|
MS
|
MMD-834
|
Sc
| 1 | 1 |
cubic
|
Pm-3m [221]
| 0.726 |
0.726
|
MP
| 0.82 | 0.36 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1008681
|
MMD-835
|
Ni
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.104 |
0.104
|
MP
| 0.56 | 0.6 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1008728
|
MMD-836
|
Cu
| 2 | 2 |
tetragonal
|
I4/mmm [139]
| 0.037 |
0.037
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1010136
|
MMD-837
|
Ni
| 2 | 2 |
trigonal
|
P-3m1 [164]
| 0.626 |
0.626
|
MP
| 0.69 | 0.23 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1014111
|
MMD-838
|
Co
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.014 |
0.014
|
MP
| 1.66 | 1.77 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-102
|
MMD-839
|
Ni
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0.027 |
0.027
|
MP
| 0.65 | 0.7 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-10257
|
MMD-840
|
Mn
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.15 |
0.15
|
MP
| 0.85 | 0.91 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1055908
|
MMD-841
|
Sc
| 2 | 2 |
tetragonal
|
I4/mmm [139]
| 0.107 |
0.107
|
MP
| 0.02 | 0.01 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1056366
|
MMD-842
|
Zr
| 1 | 1 |
hexagonal
|
P6/mmm [191]
| 0.369 |
0.369
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1056376
|
MMD-843
|
Mn
| 4 | 4 |
tetragonal
|
I4_1/amd [141]
| 0.668 |
0.668
|
MP
| 1.13 | 1.1 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1057139
|
MMD-844
|
Cu
| 4 | 4 |
orthorhombic
|
Cmcm [63]
| 0.145 |
0.145
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1059259
|
MMD-845
|
Cr
| 4 | 4 |
orthorhombic
|
Cmcm [63]
| 0.314 |
0.314
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1059289
|
MMD-846
|
Sc
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.101 |
0.101
|
MP
| 0.01 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-10641
|
MMD-847
|
Sc
| 4 | 4 |
tetragonal
|
P4/nmm [129]
| 0.113 |
0.113
|
MP
| 0.01 | 0.01 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1064244
|
MMD-848
|
Co
| 24 | 24 |
cubic
|
Fd-3m [227]
| 0.198 |
0.198
|
MP
| 1.75 | 1.76 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1072089
|
MMD-849
|
Zr
| 12 | 12 |
orthorhombic
|
Ibam [72]
| 0.017 |
0.017
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1077723
|
MMD-850
|
Fe
| 1 | 1 |
hexagonal
|
P6/mmm [191]
| 0.47 |
0.47
|
MP
| 2.49 | 2.26 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1096950
|
MMD-851
|
Y
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0 |
0 (stable)
|
bulk Y
| 0.03 | 0.01 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-112
|
MMD-852
|
Cu
| 6 | 6 |
trigonal
|
P-3m1 [164]
| 0.159 |
0.159
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1120774
|
MMD-853
|
Co
| 4 | 4 |
hexagonal
|
P6_3/mmc [194]
| 0.003 |
0.003
|
MP
| 1.64 | 1.76 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1183710
|
MMD-854
|
Y
| 4 | 4 |
hexagonal
|
P6_3/mmc [194]
| 0.01 |
0.01
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1187717
|
MMD-855
|
Y
| 9 | 9 |
trigonal
|
R-3m [166]
| 0.005 |
0.005
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1187739
|
MMD-856
|
Zn
| 9 | 9 |
trigonal
|
R-3m [166]
| 0.004 |
0.004
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1187812
|
MMD-857
|
Co
| 28 | 28 |
tetragonal
|
P4_2/mnm [136]
| 0.127 |
0.127
|
MP
| 1.69 | 1.73 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1193227
|
MMD-858
|
Fe
| 28 | 28 |
tetragonal
|
P4_2/mnm [136]
| 0.172 |
0.172
|
MP
| 2.37 | 2.28 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1194030
|
MMD-859
|
Pt
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0 |
0 (stable)
|
bulk Pt
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-126
|
MMD-860
|
Mo
| 2 | 2 |
cubic
|
Im-3m [229]
| 0 |
0 (stable)
|
bulk Mo
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-129
|
MMD-861
|
Zr
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0 |
0 (stable)
|
bulk Zr
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-131
|
MMD-862
|
Fe
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0.084 |
0.084
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-136
|
MMD-863
|
V
| 2 | 2 |
cubic
|
Im-3m [229]
| 0 |
0 (stable)
|
bulk V
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-146
|
MMD-864
|
Fe
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.151 |
0.151
|
MP
| 2.6 | 2.5 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-150
|
MMD-865
|
Cr
| 8 | 8 |
cubic
|
Pm-3n [223]
| 0.066 |
0.066
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-17
|
MMD-866
|
Cu
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0 |
0 (stable)
|
bulk Cu
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-30
|
MMD-867
|
Mn
| 58 | 58 |
cubic
|
I-43m [217]
| 0 |
0 (stable)
|
bulk Mn
| 0.3 | 0.32 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-35
|
MMD-868
|
Sc
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.049 |
0.049
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-36
|
MMD-869
|
Zr
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.084 |
0.084
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-41
|
MMD-870
|
Ti
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0 |
0 (stable)
|
bulk Ti
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-46
|
MMD-871
|
Mn
| 20 | 20 |
cubic
|
P4_132 [213]
| 0.058 |
0.058
|
MP
| 0.13 | 0.14 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-542909
|
MMD-872
|
Sc
| 8 | 8 |
tetragonal
|
I4/mcm [140]
| 0.211 |
0.211
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-567308
|
MMD-873
|
Sc
| 6 | 6 |
hexagonal
|
P6_122 [178]
| 0.132 |
0.132
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-601273
|
MMD-874
|
Co
| 46 | 46 |
hexagonal
|
P6_3mc [186]
| 0.119 |
0.119
|
MP
| 1.68 | 1.74 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-669382
|
MMD-875
|
Sc
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0 |
0 (stable)
|
bulk Sc
| 0.01 | 0.01 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-67
|
MMD-876
|
Ti
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.054 |
0.054
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-6985
|
MMD-877
|
Ti
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.104 |
0.104
|
MP
| 0.01 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-73
|
MMD-878
|
Nb
| 2 | 2 |
cubic
|
Im-3m [229]
| 0 |
0 (stable)
|
bulk Nb
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-75
|
MMD-879
|
Zn
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0 |
0 (stable)
|
bulk Zn
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-79
|
MMD-880
|
V
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.241 |
0.241
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-8632
|
MMD-881
|
Cr
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.387 |
0.387
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-8633
|
MMD-882
|
Mn
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.088 |
0.088
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-8634
|
MMD-883
|
Zr
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.039 |
0.039
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-8635
|
MMD-884
|
Cr
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0.399 |
0.399
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-89
|
MMD-885
|
Y
| 4 | 4 |
cubic
|
Fm-3m [225]
| 0.029 |
0.029
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-9
|
MMD-886
|
Cr
| 2 | 2 |
cubic
|
Im-3m [229]
| 0 |
0 (stable)
|
bulk Cr
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-90
|
MMD-887
|
Cu
| 4 | 4 |
hexagonal
|
P6_3/mmc [194]
| 0.007 |
0.007
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-989695
|
MMD-888
|
Cu
| 2 | 2 |
hexagonal
|
P6_3/mmc [194]
| 0.01 |
0.01
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-989782
|
MMD-889
|
Cu
| 2 | 2 |
cubic
|
Im-3m [229]
| 0.037 |
0.037
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-998890
|
MMD-890
|
Mn3N2
| 1 | 5 |
trigonal
|
P-3m1 [164]
| -0.077 |
0.197
|
MP
| 0.4 | 0.5 |
c
|
0.11
|
.
|
.
|
.
|
.
|
DFT
|
mp-1001117
|
MMD-891
|
MnGa
| 1 | 2 |
tetragonal
|
P4/mmm [123]
| -0.11 |
0 (stable)
|
MP
| 1.25 | 1.09 |
c
|
2.1
|
.
|
.
|
.
|
.
|
DFT
|
mp-1001836
|
MMD-892
|
Mn2Ge
| 4 | 12 |
cubic
|
F-43m [216]
| 0.148 |
0.22
|
MP
| 0 | 0 |
.
|
.
|
.
|
.
|
.
|
.
|
DFT
|
mp-1008920
|
MMD-893
|
MnN
| 1 | 2 |
cubic
|
Pm-3m [221]
| 0.445 |
0.732
|
MP
| 0.89 | 1.28 |
a
|
.
|
.
|
.
|
0
|
.
|
DFT
|
mp-1009128
|
MMD-894
|
MnN
| 4 | 8 |
cubic
|
F-43m [216]
| -0.287 |
0 (stable)
|
MP
| 0.56 | 0.66 |
<111>
|
.
|
.
|
.
|
-0.01
|
.
|
DFT
|
mp-1009130
|
MMD-895
|
MnAs
| 4 | 8 |
cubic
|
F-43m [216]
| 0.209 |
0.451
|
MP
| 1.83 | 0.91 |
<111>
|
.
|
.
|
.
|
0
|
.
|
DFT
|
mp-1009131
|
MMD-896
|
MnP
| 4 | 8 |
cubic
|
F-43m [216]
| 0.042 |
0.649
|
MP
| 1.12 | 0.76 |
a
|
.
|
.
|
.
|
0
|
.
|
DFT
|
mp-1009135
|
MMD-897
|
MnB4
| 2 | 10 |
orthorhombic
|
Immm [71]
| -0.271 |
0.017
|
MP
| 0.11 | 0.18 |
b
|
0.01
|
-0.08
|
-0.09
|
.
|
.
|
DFT
|
mp-1010
|
MMD-898
|
Mn3B4
| 2 | 14 |
orthorhombic
|
Immm [71]
| -0.398 |
0.043
|
MP
| 0.77 | 1.11 |
a
|
-0.69
|
-0.3
|
0.38
|
.
|
.
|
DFT
|
mp-10118
|
MMD-899
|
ZrMn2
| 4 | 12 |
hexagonal
|
P6_3/mmc [194]
| -0.193 |
0
|
MP
| 0.42 | 0.34 |
ab plane
|
-0.04
|
.
|
.
|
.
|
.
|
DFT
|
mp-1014
|
MMD-900
|
ZrMn2
| 8 | 24 |
hexagonal
|
P6_3/mmc [194]
| -0.193 |
0
|
MP
| 0.47 | 0.37 |
ab plane
|
-0.28
|
.
|
.
|
.
|
.
|
DFT
|
mp-1015
|
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