Final Magnetic Moment0.075 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-0.267 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. |
Density5.38 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 79.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 129.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 226.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 159.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 194.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 113.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 57.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 59.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 194.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 258.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 98.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 59.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 308.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 145.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 285.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 274.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 79.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 148.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 239.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 177.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 148.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 306.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 257.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 98.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 158.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 161.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 48.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 59.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 98.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 251.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 98.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 48.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 239.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 59.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 177.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 194 | 194 | 0 | 0 | 0 |
194 | 59 | 194 | 0 | 0 | 0 |
194 | 194 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 134 | 0 | 0 |
0 | 0 | 0 | 0 | 134 | 0 |
0 | 0 | 0 | 0 | 0 | 134 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.2 | 3.2 | 3.2 | 0 | 0 | 0 |
3.2 | -4.2 | 3.2 | 0 | 0 | 0 |
3.2 | 3.2 | -4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 7.5 | 0 | 0 |
0 | 0 | 0 | 0 | 7.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.5 |
Shear Modulus GV53 GPa |
Bulk Modulus KV149 GPa |
Shear Modulus GR-691 GPa |
Bulk Modulus KR149 GPa |
Shear Modulus GVRH-319 GPa |
Bulk Modulus KVRH149 GPa |
Elastic Anisotropy-5.39 |
Poisson's Ratio4.24 |
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 |
Co3Mo (mp-1008279) | 0.0000 | 0.052 | 2 |
AlC3 (mp-1065540) | 0.0000 | 2.748 | 2 |
TiOs3 (mp-980203) | 0.0000 | 0.220 | 2 |
TiCo3 (mp-608) | 0.0000 | 0.000 | 2 |
DyPt3 (mp-2465) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Tc_pv |
Final Energy/Atom-5.6613 eV |
Corrected Energy-22.6452 eV
-22.6452 eV = -22.6452 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)