Final Magnetic Moment0.004 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-0.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density9.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInNi |
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.
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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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.000 | 224.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.000 | 17.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 68.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.001 | 68.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.001 | 120.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.004 | 154.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.004 | 252.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.009 | 39.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.009 | 128.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.009 | 56.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.009 | 68.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.010 | 120.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.010 | 99.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.014 | 158.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.015 | 247.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.016 | 126.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.018 | 277.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.020 | 118.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.022 | 247.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.023 | 274.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.024 | 49.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.025 | 42.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.025 | 51.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.026 | 128.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.027 | 307.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.028 | 223.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.029 | 42.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.029 | 252.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.029 | 51.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.031 | 126.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.041 | 154.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.054 | 205.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.060 | 79.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.066 | 280.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.066 | 56.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.067 | 68.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.073 | 79.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.074 | 178.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.084 | 89.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.086 | 308.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.092 | 208.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.092 | 98.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.092 | 138.7 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 1 1> | 0.096 | 137.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.100 | 138.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.102 | 99.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.105 | 188.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.106 | 128.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.108 | 89.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.111 | 257.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 110 | 110 | 0 | 0 | 0 |
110 | 156 | 110 | 0 | 0 | 0 |
110 | 110 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.5 | -6.4 | -6.4 | 0 | 0 | 0 |
-6.4 | 15.5 | -6.4 | 0 | 0 | 0 |
-6.4 | -6.4 | 15.5 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV46 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy1.26 |
Poisson's Ratio0.35 |
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: In_d Ni_pv |
Final Energy/Atom-4.3480 eV |
Corrected Energy-8.6959 eV
-8.6959 eV = -8.6959 eV (uncorrected energy)
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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)