Final Magnetic Moment0.001 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 / Atom-0.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density8.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa9Ni13 + Ga3Ni2 |
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*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.000 | 76.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.000 | 108.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 76.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 108.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.003 | 132.1 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.004 | 180.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.008 | 246.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.008 | 36.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.011 | 76.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.012 | 108.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.012 | 110.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.013 | 108.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.017 | 96.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.020 | 44.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.026 | 271.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.027 | 246.2 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.028 | 235.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.031 | 216.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.032 | 135.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.034 | 178.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.038 | 297.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.041 | 264.1 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.041 | 235.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.043 | 168.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.044 | 178.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.044 | 110.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.047 | 216.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.049 | 48.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.049 | 48.0 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 0.050 | 264.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.055 | 58.8 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.056 | 102.9 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.059 | 229.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.066 | 168.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.066 | 168.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.066 | 191.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.067 | 76.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.067 | 144.1 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.072 | 180.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.074 | 108.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.077 | 220.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.082 | 237.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.086 | 246.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.088 | 84.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.092 | 168.1 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.093 | 152.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.095 | 76.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.096 | 204.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.100 | 84.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.105 | 108.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
173 | 143 | 143 | 0 | 0 | 0 |
143 | 173 | 143 | 0 | 0 | 0 |
143 | 143 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.5 | -10.1 | -10.1 | 0 | 0 | 0 |
-10.1 | 22.5 | -10.1 | 0 | 0 | 0 |
-10.1 | -10.1 | 22.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV55 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy4.20 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ni_pv |
Final Energy/Atom-4.7679 eV |
Corrected Energy-9.5359 eV
-9.5359 eV = -9.5359 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)