Final Magnetic Moment0.000 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-0.102 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. |
Density2.24 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*
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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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.000 | 45.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 32.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.001 | 28.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.001 | 206.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 145.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.001 | 84.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.002 | 183.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.002 | 196.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.003 | 28.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.003 | 22.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.003 | 16.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.013 | 129.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.015 | 252.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.015 | 206.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.016 | 145.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.017 | 196.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.017 | 28.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.018 | 252.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.018 | 22.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.018 | 16.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.019 | 210.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.026 | 210.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.030 | 297.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.030 | 168.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.032 | 64.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.037 | 229.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.038 | 81.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.043 | 196.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.045 | 64.8 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.053 | 196.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.054 | 206.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.054 | 112.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.056 | 145.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.057 | 16.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.058 | 275.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.060 | 183.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.061 | 84.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.062 | 114.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.062 | 68.8 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.064 | 320.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.065 | 324.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.074 | 206.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.077 | 45.8 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.084 | 297.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.085 | 91.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.086 | 64.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.088 | 229.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.094 | 307.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.099 | 45.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.100 | 243.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
135 | 29 | 29 | 0 | 0 | 0 |
29 | 135 | 29 | 0 | 0 | 0 |
29 | 29 | 135 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 8 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 26.1 | 0 | 0 |
0 | 0 | 0 | 0 | 26.1 | 0 |
0 | 0 | 0 | 0 | 0 | 26.1 |
Shear Modulus GV44 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
YGa3 (mp-979423) | 0.0000 | 0.000 | 2 |
ThIn3 (mp-20206) | 0.0000 | 0.000 | 2 |
ZrRu3 (mp-1017544) | 0.0000 | 0.178 | 2 |
NbFe3 (mp-1065741) | 0.0000 | 0.135 | 2 |
DyTl3 (mp-2415) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.003 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al |
Final Energy/Atom-3.3880 eV |
Corrected Energy-13.5522 eV
-13.5522 eV = -13.5522 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)