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-1.473 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. |
Density2.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.891 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 79.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 276.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 251.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 193.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 145.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 242.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 118.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 193.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 195.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 139.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 83.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 193.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 355.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 139.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 242.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 118.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 355.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 193.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 139.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 197.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 158.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 339.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 316.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 335.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 242.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 355.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 307.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 195.7 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 276.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 307.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 197.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 363.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 193.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 139.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 139.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 307.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 139.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 193.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 355.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 251.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 223.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 8 | 8 | 0 | 0 | 0 |
8 | 43 | 8 | 0 | 0 | 0 |
8 | 8 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.1 | -4 | -4 | 0 | 0 | 0 |
-4 | 25.1 | -4 | 0 | 0 | 0 |
-4 | -4 | 25.1 | 0 | 0 | 0 |
0 | 0 | 0 | 94.2 | 0 | 0 |
0 | 0 | 0 | 0 | 94.2 | 0 |
0 | 0 | 0 | 0 | 0 | 94.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.01 | 0.00 | 0.00 |
0.00 | 3.01 | 0.00 |
0.00 | 0.00 | 3.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.68 | 0.00 | 0.00 |
0.00 | 15.68 | 0.00 |
0.00 | 0.00 | 15.68 |
Polycrystalline dielectric constant
εpoly∞
3.01
|
Polycrystalline dielectric constant
εpoly
15.68
|
Refractive Index n1.73 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni3GeC (mp-8370) | 0.0000 | 0.340 | 3 |
Co3SnC (mp-20679) | 0.0000 | 0.058 | 3 |
TaRu3C (mp-22087) | 0.0000 | 0.153 | 3 |
Fe3PdN (mp-16334) | 0.0000 | 0.000 | 3 |
Sc3TlC (mp-4230) | 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 | 1.747 | 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 |
Sr3N2 (mp-1013529) | 0.0000 | 0.558 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.360 | 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 Br O |
Final Energy/Atom-3.3158 eV |
Corrected Energy-17.8001 eV
Uncorrected energy = -16.5791 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Composition-based energy adjustment (-0.534 eV/atom x 1.0 atoms) = -0.5340 eV
Corrected energy = -17.8001 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)