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-1.227 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.385 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 180.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 240.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 60.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 245.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 294.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 60.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 311.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 240.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 343.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 207.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 147.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 173.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 311.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 49.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 60.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 60.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 173.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 343.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 300.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 49.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 173.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 196.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 294.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 277.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 180.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 173.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 242.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 343.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 240.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 346.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 277.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 34.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 60.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 98.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 138.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 7 | 7 | 0 | 0 | 0 |
7 | 45 | 7 | 0 | 0 | 0 |
7 | 7 | 45 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.2 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 23.2 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 23.2 | 0 | 0 | 0 |
0 | 0 | 0 | 219.3 | 0 | 0 |
0 | 0 | 0 | 0 | 219.3 | 0 |
0 | 0 | 0 | 0 | 0 | 219.3 |
Shear Modulus GV10 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy2.88 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.90 | 0.00 | 0.00 |
0.00 | 5.90 | 0.00 |
0.00 | 0.00 | 5.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
96.24 | 0.00 | 0.00 |
0.00 | 96.24 | 0.00 |
0.00 | 0.00 | 96.24 |
Polycrystalline dielectric constant
εpoly∞
5.90
|
Polycrystalline dielectric constant
εpoly
96.24
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaNpO3 (mp-8558) | 0.0000 | 0.000 | 3 |
BaTbO3 (mp-2929) | 0.0000 | 0.118 | 3 |
Ca3BiAs (mp-1013703) | 0.0000 | 0.710 | 3 |
Cr3IrN (mp-505628) | 0.0000 | 0.006 | 3 |
KCaF3 (mp-4950) | 0.0000 | 0.024 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 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 | 0.247 | 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: Cs_sv Sn_d Br |
Final Energy/Atom-3.1870 eV |
Corrected Energy-17.5370 eV
Uncorrected energy = -15.9350 eV
Composition-based energy adjustment (-0.534 eV/atom x 3.0 atoms) = -1.6020 eV
Corrected energy = -17.5370 eV
|
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)