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 OrderingNM |
Formation Energy / Atom-0.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsGaH4 + NaH + CsH |
Band Gap1.147 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.7 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 256.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 296.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 104.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 74.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 209.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 296.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 104.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 104.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 104.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 222.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 104.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 222.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 104.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 296.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 296.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 296.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 296.6 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 222.4 |
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 |
---|---|---|---|
K3ReH6 (mp-690789) | 0.0904 | 0.183 | 3 |
Li6Br3N (mp-27508) | 0.0656 | 0.070 | 3 |
TiTl3F6 (mp-15635) | 0.0040 | 0.095 | 3 |
V(NF2)3 (mp-1078732) | 0.0075 | 1.442 | 3 |
K3AlF6 (mp-1095079) | 0.0179 | 0.000 | 3 |
Rb2TlGaF6 (mp-989565) | 0.0116 | 0.000 | 4 |
Cs2TlFeF6 (mp-628819) | 0.0119 | 0.000 | 4 |
Cs2KCoF6 (mp-567007) | 0.0229 | 0.000 | 4 |
Cs2NaAlH6 (mp-989642) | 0.0292 | 0.000 | 4 |
Cs2TlVF6 (mp-557533) | 0.0323 | 0.000 | 4 |
Cs2KZrOF5 (mp-40143) | 0.3718 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.4004 | 0.020 | 5 |
KZrTl2OF5 (mp-40204) | 0.4554 | 0.058 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3145 | 0.006 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.3892 | 0.017 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7210 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv Ga_d H |
Final Energy/Atom-2.7584 eV |
Corrected Energy-27.5840 eV
-27.5840 eV = -27.5840 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)