Final Magnetic Moment0.150 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 / Atom-0.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3c [226] |
Hall-F 4c 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 151.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 151.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 151.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 151.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 151.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 151.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 151.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 151.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 151.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
134 | 29 | 29 | 0 | 0 | 0 |
29 | 134 | 29 | 0 | 0 | 0 |
29 | 29 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 8.1 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 24.5 | 0 | 0 |
0 | 0 | 0 | 0 | 24.5 | 0 |
0 | 0 | 0 | 0 | 0 | 24.5 |
Shear Modulus GV45 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaFe9Si4 (mp-662529) | 0.3367 | 0.018 | 3 |
SrCu9Si4 (mp-11142) | 0.3563 | 0.000 | 3 |
SrCu9Ge4 (mp-11144) | 0.2100 | 0.000 | 3 |
BaCu9Ge4 (mp-11145) | 0.2417 | 0.000 | 3 |
LaCoCu12 (mp-13486) | 0.1824 | 0.002 | 3 |
CaZn13 (mp-672227) | 0.0420 | 0.005 | 2 |
KZn13 (mp-784) | 0.0280 | 0.000 | 2 |
SrZn13 (mp-672707) | 0.0530 | 0.000 | 2 |
RbZn13 (mp-2504) | 0.0531 | 0.000 | 2 |
BaZn13 (mp-672225) | 0.0640 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn |
Final Energy/Atom-1.3179 eV |
Corrected Energy-36.9018 eV
-36.9018 eV = -36.9018 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)