Final Magnetic Moment0.009 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 / Atom0.970 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.050 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. |
Density15.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + Bi + Be17Os3 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 162.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 203.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 172.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 325.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 203.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 284.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 284.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 284.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 203.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 229.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 211.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 325.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 172.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 211.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 284.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 203.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 325.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 172.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 325.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 162.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 325.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 281.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 40.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 57.5 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 70.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 325.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 172.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 172.4 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 229.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 203.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.3 |
SiC (mp-11714) | <1 0 0> | <1 1 1> | 281.5 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 284.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 203.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 281.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
195 | 171 | 171 | 0 | 0 | 0 |
171 | 195 | 171 | 0 | 0 | 0 |
171 | 171 | 195 | 0 | 0 | 0 |
0 | 0 | 0 | -124 | 0 | 0 |
0 | 0 | 0 | 0 | -124 | 0 |
0 | 0 | 0 | 0 | 0 | -124 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.9 | -13 | -13 | 0 | 0 | 0 |
-13 | 27.9 | -13 | 0 | 0 | 0 |
-13 | -13 | 27.9 | 0 | 0 | 0 |
0 | 0 | 0 | -8.1 | 0 | 0 |
0 | 0 | 0 | 0 | -8.1 | 0 |
0 | 0 | 0 | 0 | 0 | -8.1 |
Shear Modulus GV-69 GPa |
Bulk Modulus KV179 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH-17 GPa |
Bulk Modulus KVRH179 GPa |
Elastic Anisotropy-14.67 |
Poisson's Ratio0.55 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PmDyRu2 (mp-983429) | 0.0000 | 0.026 | 3 |
SrLaZr2 (mp-631340) | 0.0000 | 0.605 | 3 |
VGaTc2 (mp-865471) | 0.0000 | 0.000 | 3 |
GaTc2W (mp-865746) | 0.0000 | 0.000 | 3 |
MnFe2Si (mp-1001159) | 0.0000 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.221 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
NaYb3 (mp-980189) | 0.0000 | 0.085 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Nb3Ni (mp-999396) | 0.0000 | 0.144 | 2 |
Ti3Ga (mp-998988) | 0.0000 | 0.129 | 2 |
Rb3Al (mp-975052) | 0.0000 | 0.353 | 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 Bi Os_pv |
Final Energy/Atom-6.5509 eV |
Corrected Energy-26.2034 eV
-26.2034 eV = -26.2034 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)