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 OrderingUnknown |
Formation Energy / Atom-0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBe12W + Be |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.001 | 133.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.001 | 189.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.003 | 133.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.003 | 189.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.021 | 189.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.021 | 133.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.021 | 189.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.029 | 189.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.058 | 133.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.059 | 189.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.081 | 189.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.089 | 133.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.091 | 189.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.097 | 189.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.138 | 189.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.293 | 189.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.574 | 133.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.773 | 133.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 1.037 | 189.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
323 | 38 | 38 | 0 | 0 | 0 |
38 | 323 | 38 | 0 | 0 | 0 |
38 | 38 | 323 | 0 | 0 | 0 |
0 | 0 | 0 | 155 | 0 | 0 |
0 | 0 | 0 | 0 | 155 | 0 |
0 | 0 | 0 | 0 | 0 | 155 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 3.2 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 6.4 | 0 | 0 |
0 | 0 | 0 | 0 | 6.4 | 0 |
0 | 0 | 0 | 0 | 0 | 6.4 |
Shear Modulus GV150 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR150 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH150 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.09 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaZn2 (mp-862679) | 0.5064 | 0.000 | 2 |
Be22Re (mp-569364) | 0.0276 | 0.000 | 2 |
KAu2 (mp-30401) | 0.5097 | 0.005 | 2 |
Be22Mo (mp-30440) | 0.0090 | 0.015 | 2 |
ZrZn22 (mp-30888) | 0.3037 | 0.003 | 2 |
Y(Zn10Ru)2 (mp-640315) | 0.1070 | 0.000 | 3 |
Dy(Zn10Ru)2 (mp-580113) | 0.0937 | 0.000 | 3 |
U(Al10V)2 (mp-17188) | 0.0810 | 0.000 | 3 |
Dy(Zn10Rh)2 (mp-581987) | 0.1228 | 0.000 | 3 |
Ce(TiAl10)2 (mp-567387) | 0.1148 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Be_sv W_pv |
Final Energy/Atom-4.1809 eV |
Corrected Energy-192.3195 eV
-192.3195 eV = -192.3195 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)