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 / Atom0.629 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.637 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. |
Density6.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbAs + Be + As |
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 MauguinFm3m [225] |
Hall-F 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%)
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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 1 0> | <1 1 0> | 129.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 228.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 323.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 258.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 193.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 323.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 193.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 258.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 323.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 158.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 274.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 182.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 193.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 237.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 228.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 319.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 228.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 237.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 45.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 64.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 79.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 182.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 316.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 193.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 193.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 129.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 158.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 158.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 193.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 319.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 193.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 319.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 64.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 79.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 228.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 182.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 323.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 228.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 129.3 |
Si (mp-149) | <1 1 1> | <1 1 0> | 258.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 228.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 193.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 258.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 228.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 193.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 182.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 228.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | -5 | -5 | 0 | 0 | 0 |
-5 | 36 | -5 | 0 | 0 | 0 |
-5 | -5 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | -87 | 0 | 0 |
0 | 0 | 0 | 0 | -87 | 0 |
0 | 0 | 0 | 0 | 0 | -87 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.2 | 4.8 | 4.8 | 0 | 0 | 0 |
4.8 | 29.2 | 4.8 | 0 | 0 | 0 |
4.8 | 4.8 | 29.2 | 0 | 0 | 0 |
0 | 0 | 0 | -11.4 | 0 | 0 |
0 | 0 | 0 | 0 | -11.4 | 0 |
0 | 0 | 0 | 0 | 0 | -11.4 |
Shear Modulus GV-44 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy-7.80 |
Poisson's Ratio-0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiPmZn2 (mp-983444) | 0.0000 | 0.000 | 3 |
Mg2ZnPd (mp-978265) | 0.0000 | 0.007 | 3 |
MnAlCu2 (mp-905565) | 0.0000 | 0.041 | 3 |
ZnBSe2 (mp-631528) | 0.0000 | 1.540 | 3 |
LaBeOs2 (mp-631487) | 0.0000 | 0.806 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
K3V (mp-973444) | 0.0000 | 0.883 | 2 |
TaW3 (mp-979289) | 0.0000 | 0.000 | 2 |
ErMg3 (mp-862681) | 0.0000 | 0.000 | 2 |
ErH3 (mp-1018063) | 0.0000 | 0.077 | 2 |
Ti3Ge (mp-998987) | 0.0000 | 0.192 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Sb As |
Final Energy/Atom-3.6675 eV |
Corrected Energy-14.6701 eV
-14.6701 eV = -14.6701 eV (uncorrected energy)
|
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)