Final Magnetic Moment0.384 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-0.898 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.665 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4Bi2O9 + Bi2O3 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 221.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 274.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 221.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 237.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 310.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 206.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 126.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 284.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 221.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 232.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 284.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 109.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 310.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 103.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 284.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 255.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 180.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 180.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 129.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 232.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 232.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 221.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 284.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 335.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 91.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 129.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 221.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 206.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 328.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 232.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 158.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 274.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 232.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 284.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
222 | 49 | 49 | -0 | 0 | 0 |
49 | 222 | 49 | -0 | 0 | 0 |
49 | 49 | 222 | -0 | 0 | 0 |
-0 | -0 | -0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | -0 |
0 | 0 | 0 | 0 | -0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -0.9 | -0.9 | -0.0 | 0.0 | -0.0 |
-0.9 | 4.9 | -0.9 | 0.0 | -0.0 | -0.0 |
-0.9 | -0.9 | 4.9 | 0.1 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.1 | 41.5 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 41.5 | 0.1 |
-0.0 | -0.0 | 0.0 | 0.0 | 0.1 | 41.5 |
Shear Modulus GV49 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy2.24 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiAlO3 (mvc-11693) | 0.0021 | 0.996 | 3 |
YTiO3 (mvc-11198) | 0.0021 | 0.303 | 3 |
MnAlO3 (mvc-15603) | 0.0020 | 1.290 | 3 |
YWO3 (mvc-14645) | 0.0026 | 0.812 | 3 |
YCrO3 (mp-18770) | 0.0021 | 0.303 | 3 |
La2ReNiO6 (mp-1078601) | 0.0111 | 0.288 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0110 | 0.000 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0111 | 0.039 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0111 | 1.747 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0111 | 2.945 | 4 |
Ca3Sb2 (mp-1013546) | 0.0111 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0111 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0111 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0111 | 0.683 | 2 |
Sr3N2 (mp-1013529) | 0.0111 | 0.558 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0481 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0666 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0654 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0400 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0436 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7329 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Bi O |
Final Energy/Atom-4.9725 eV |
Corrected Energy-26.9695 eV
-26.9695 eV = -24.8626 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)