Final Magnetic Moment0.001 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 / Atom0.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density2.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe4B + B |
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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 104.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.000 | 324.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.001 | 144.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.002 | 83.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.002 | 324.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.002 | 187.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.002 | 104.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.008 | 177.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.016 | 167.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.016 | 229.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.018 | 108.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.020 | 271.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.022 | 108.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.023 | 88.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.023 | 271.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.029 | 108.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.032 | 324.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.040 | 36.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.048 | 167.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.049 | 324.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.061 | 108.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.067 | 355.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.075 | 118.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.076 | 167.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.077 | 324.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.081 | 265.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.086 | 147.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.086 | 118.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.090 | 253.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.093 | 88.6 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.093 | 108.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.094 | 118.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.099 | 144.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.100 | 324.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.104 | 324.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.105 | 324.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.110 | 104.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.115 | 108.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.118 | 271.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.122 | 187.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.122 | 313.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.123 | 271.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.127 | 236.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.130 | 229.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.138 | 187.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.148 | 236.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.149 | 88.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.151 | 187.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.159 | 265.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.162 | 108.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
234 | 108 | 108 | 0 | 0 | 0 |
108 | 234 | 108 | 0 | 0 | 0 |
108 | 108 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 123 | 0 | 0 |
0 | 0 | 0 | 0 | 123 | 0 |
0 | 0 | 0 | 0 | 0 | 123 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 6 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 8.2 | 0 | 0 |
0 | 0 | 0 | 0 | 8.2 | 0 |
0 | 0 | 0 | 0 | 0 | 8.2 |
Shear Modulus GV99 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH150 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgAgAs (mp-3477) | 0.0000 | 0.139 | 3 |
VSbRu (mp-31455) | 0.0000 | 0.025 | 3 |
TaCoSb (mp-31459) | 0.0000 | 0.097 | 3 |
ErSbPd (mp-11836) | 0.0000 | 0.000 | 3 |
BeAlB (mp-4262) | 0.0000 | 0.000 | 3 |
PbO2 (mp-20158) | 0.0000 | 0.107 | 2 |
ScH2 (mp-24237) | 0.0000 | 0.000 | 2 |
PRh2 (mp-2732) | 0.0000 | 0.000 | 2 |
TmH2 (mp-24727) | 0.0000 | 0.000 | 2 |
VH2 (mp-24728) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv B |
Final Energy/Atom-4.6779 eV |
Corrected Energy-14.0337 eV
-14.0337 eV = -14.0337 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)