Final Magnetic Moment0.790 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density8.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 12.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 18.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.000 | 22.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 319.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.001 | 54.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.001 | 22.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.001 | 162.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 88.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.003 | 54.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.003 | 66.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 63.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.006 | 154.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.007 | 54.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.007 | 66.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.008 | 154.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.015 | 76.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.019 | 63.9 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.020 | 217.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.023 | 191.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.026 | 115.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.028 | 63.9 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.028 | 230.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.038 | 54.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.039 | 66.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.041 | 108.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.042 | 89.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.043 | 115.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.062 | 54.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.063 | 144.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.064 | 66.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.073 | 230.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.073 | 54.2 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.077 | 268.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.079 | 63.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.079 | 268.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.080 | 162.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.087 | 115.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.089 | 66.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.090 | 76.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.091 | 66.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.094 | 162.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.096 | 271.0 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.096 | 289.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.097 | 199.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.099 | 126.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.099 | 153.3 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.101 | 154.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.102 | 54.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.104 | 66.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.107 | 162.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
239 | 150 | 150 | 0 | 0 | 0 |
150 | 239 | 150 | 0 | 0 | 0 |
150 | 150 | 239 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 112 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 8.1 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.9 |
Shear Modulus GV85 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Zn3Co (mp-981215) | 0.0000 | 0.026 | 2 |
Ce3Pb (mp-570018) | 0.0000 | 0.000 | 2 |
HfRu3 (mp-1007657) | 0.0000 | 0.181 | 2 |
YSn3 (mp-11571) | 0.0000 | 0.019 | 2 |
YAl3 (mp-11231) | 0.0000 | 0.013 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ni_pv |
Final Energy/Atom-5.3813 eV |
Corrected Energy-21.5253 eV
-21.5253 eV = -21.5253 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)