Final Magnetic Moment0.067 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-0.048 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. |
Density6.45 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 154.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 154.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 154.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 154.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 154.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 154.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 154.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 154.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaFe9Si4 (mp-662529) | 0.3152 | 0.018 | 3 |
BaCu9Si4 (mp-11143) | 0.3391 | 0.000 | 3 |
SrCu9Ge4 (mp-11144) | 0.1871 | 0.000 | 3 |
BaCu9Ge4 (mp-11145) | 0.2090 | 0.000 | 3 |
LaCoCu12 (mp-13486) | 0.1413 | 0.002 | 3 |
NaZn13 (mp-950) | 0.0531 | 0.000 | 2 |
CaZn13 (mp-672227) | 0.0859 | 0.005 | 2 |
KZn13 (mp-784) | 0.0264 | 0.000 | 2 |
SrZn13 (mp-672707) | 0.0787 | 0.000 | 2 |
BaZn13 (mp-672225) | 0.0513 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Zn |
Final Energy/Atom-1.2872 eV |
Corrected Energy-36.0411 eV
-36.0411 eV = -36.0411 eV (uncorrected energy)
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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)