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-3.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKCaF3 |
Band Gap6.432 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 104.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 313.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 255.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 100.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 220.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 140.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 301.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 243.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 140.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 220.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 100.4 |
BN (mp-984) | <1 0 0> | <1 1 1> | 208.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 340.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 140.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 140.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 113.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 227.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 104.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 34.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 243.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 341.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 160.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 142.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 261.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 139.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 255.7 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 313.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 200.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 140.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 100.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 139.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 173.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 160.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 255.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 301.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 301.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 301.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 301.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 312.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 100.4 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 340.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 0 | 0 | 0 | 0 | 0 |
0 | 101 | 0 | 0 | 0 | 0 |
0 | 0 | 101 | 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) |
|||||
---|---|---|---|---|---|
9.9 | 0 | 0 | 0 | 0 | 0 |
0 | 9.9 | 0 | 0 | 0 | 0 |
0 | 0 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 41.7 | 0 | 0 |
0 | 0 | 0 | 0 | 41.7 | 0 |
0 | 0 | 0 | 0 | 0 | 41.7 |
Shear Modulus GV35 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.14 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsSnBr3 (mp-27214) | 0.0000 | 0.000 | 3 |
BaNpO3 (mp-8558) | 0.0000 | 0.000 | 3 |
Ca3BiAs (mp-1013703) | 0.0000 | 0.710 | 3 |
Cr3IrN (mp-505628) | 0.0000 | 0.006 | 3 |
AlBiO3 (mp-23080) | 0.0000 | 0.122 | 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: K_sv Ca_sv F |
Final Energy/Atom-5.1939 eV |
Corrected Energy-27.3555 eV
Uncorrected energy = -25.9695 eV
Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV
Corrected energy = -27.3555 eV
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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)