Final Magnetic Moment3.030 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.356 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.559 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O2 + LiO8 + BeO |
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%)
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) | <1 0 0> | <1 0 0> | 282.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 121.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 226.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 191.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 208.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 307.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 149.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 159.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 307.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 277.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 278.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 121.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 330.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 106.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 332.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 330.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 209.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 270.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 21.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 277.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 307.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 191.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 170.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 278.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 63.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 61.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 159.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 85.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 108 | 108 | 0 | 0 | 0 |
108 | 92 | 108 | 0 | 0 | 0 |
108 | 108 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-38.8 | 21 | 21 | 0 | 0 | 0 |
21 | -38.7 | 21 | 0 | 0 | 0 |
21 | 21 | -38.7 | 0 | 0 | 0 |
0 | 0 | 0 | 235.2 | 0 | 0 |
0 | 0 | 0 | 0 | 235.5 | 0 |
0 | 0 | 0 | 0 | 0 | 235.4 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy-5.37 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbMoO3 (mp-975304) | 0.0000 | 0.192 | 3 |
AcCrO3 (mp-866647) | 0.0000 | 0.000 | 3 |
CsUO3 (mp-865424) | 0.0000 | 0.021 | 3 |
YBPd3 (mp-1018643) | 0.0000 | 0.091 | 3 |
Ho3AlC (mp-29677) | 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 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 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: Li_sv Be_sv O |
Final Energy/Atom-5.0329 eV |
Corrected Energy-27.2253 eV
Uncorrected energy = -25.1643 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -27.2253 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)