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-2.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.357 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. |
Density7.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + Sc2O3 |
Band Gap1.035 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 345.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 258.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 164.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 211.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 211.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 258.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 201.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 281.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 83.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 211.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 201.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 115.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 281.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 199.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 249.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 258.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 211.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 211.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 211.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 16.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 23.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 28.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 201.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 115.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 86.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 211.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 201.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 86.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 99.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
304 | 33 | 33 | 0 | 0 | 0 |
33 | 304 | 33 | 0 | 0 | 0 |
33 | 33 | 304 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 3.4 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.9 | 0 | 0 |
0 | 0 | 0 | 0 | 16.9 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV90 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrAlO3 (mp-8218) | 0.0000 | 0.018 | 3 |
MnHgO3 (mp-1080187) | 0.0000 | 0.293 | 3 |
KIO3 (mp-558843) | 0.0000 | 0.198 | 3 |
LaAlO3 (mp-5304) | 0.0000 | 0.007 | 3 |
NdAlO3 (mp-14254) | 0.0000 | 0.027 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.442 | 2 |
Nd2O3 (mp-33029) | 0.0000 | 0.929 | 2 |
La2O3 (mp-33032) | 0.0000 | 0.891 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.371 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Bi O |
Final Energy/Atom-7.0493 eV |
Corrected Energy-37.3533 eV
-37.3533 eV = -35.2465 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)