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-2.432 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. |
Density9.16 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 26.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 198.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 26.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 357.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 215.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 198.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 66.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 53.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 295.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 242.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 77.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 77.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 242.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 110.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 140.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 242.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 26.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 198.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 220.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 154.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 140.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 198.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 233.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 188.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 342.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 264.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 308.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 77.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 311.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
287 | 102 | 102 | 0 | 0 | 0 |
102 | 287 | 102 | 0 | 0 | 0 |
102 | 102 | 287 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4.3 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV85 GPa |
Bulk Modulus KV164 GPa |
Shear Modulus GR84 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH164 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuUO3 (mp-973536) | 0.0000 | 0.705 | 3 |
SmBeO3 (mp-978503) | 0.0000 | 0.283 | 3 |
SiBiO3 (mp-972827) | 0.0000 | 0.721 | 3 |
LaCdO3 (mp-973869) | 0.0000 | 0.409 | 3 |
NaPaO3 (mp-865120) | 0.0000 | 0.000 | 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 |
Ge2O3 (mp-982048) | 0.0000 | 0.382 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.363 | 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: Ac Cu_pv O |
Final Energy/Atom-6.6235 eV |
Corrected Energy-35.2246 eV
-35.2246 eV = -33.1177 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)