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-2.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKCdF3 |
Band Gap3.564 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> | 103.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 254.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 242.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 242.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 311.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 139.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 139.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 100.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 138.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 242.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 103.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 80.0 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 197.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 173.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 113.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 159.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 138.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 311.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 173.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 197.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 100.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 173.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 199.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 226.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 242.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 311.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 100.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 139.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 22 | 22 | 0 | 0 | 0 |
22 | 87 | 22 | 0 | 0 | 0 |
22 | 22 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 12.8 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 49.6 | 0 | 0 |
0 | 0 | 0 | 0 | 49.6 | 0 |
0 | 0 | 0 | 0 | 0 | 49.6 |
Shear Modulus GV25 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaLiH3 (mp-23818) | 0.0000 | 0.000 | 3 |
Er3AlN (mp-1017558) | 0.0000 | 0.000 | 3 |
Dy3AlN (mp-1017557) | 0.0000 | 0.000 | 3 |
Ce3AlC (mp-1000773) | 0.0000 | 0.000 | 3 |
CsMgF3 (mp-8401) | 0.0000 | 0.058 | 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 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.381 | 2 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.388 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.145 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.367 | 2 |
Ba3As2 (mp-1013560) | 0.0000 | 0.418 | 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 Cd F |
Final Energy/Atom-3.9648 eV |
Corrected Energy-21.2100 eV
Uncorrected energy = -19.8240 eV
Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV
Corrected energy = -21.2100 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)