Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.088 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.320 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. |
Density7.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Ge + C |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 333.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 82.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 201.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 261.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 175.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 87.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 217.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 61.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 205.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 301.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 319.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 164.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 164.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 75.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 125.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 301.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 261.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 275.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 72.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 328.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 143.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 175.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 175.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 225.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 246.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 326.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 89 | 89 | 0 | 0 | 0 |
89 | 246 | 89 | 0 | 0 | 0 |
89 | 89 | 246 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 43.4 | 0 | 0 |
0 | 0 | 0 | 0 | 43.4 | 0 |
0 | 0 | 0 | 0 | 0 | 43.4 |
Shear Modulus GV45 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy2.05 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc3InN (mp-31055) | 0.0000 | 0.000 | 3 |
Co3SnC (mp-20679) | 0.0000 | 0.058 | 3 |
Sc3BPb (mp-10133) | 0.0000 | 0.000 | 3 |
Fe3PdN (mp-16334) | 0.0000 | 0.000 | 3 |
Sc3TlC (mp-4230) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.511 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d C |
Final Energy/Atom-6.1504 eV |
Corrected Energy-30.7518 eV
-30.7518 eV = -30.7518 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)