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 / Atom-2.144 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. |
Density4.50 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 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 | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 186.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 152.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 107.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 186.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 152.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 152.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 186.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 186.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 152.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 215.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 152.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 186.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 107.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.5 |
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 |
---|---|---|---|
CsU2O6 (mp-7322) | 0.0905 | 0.000 | 3 |
CsNi2F6 (mp-647818) | 0.1112 | 0.134 | 3 |
Rb(OsO3)2 (mp-5050) | 0.0987 | 0.000 | 3 |
Na(OsO3)2 (mp-555792) | 0.0771 | 0.023 | 3 |
K(OsO3)2 (mp-4788) | 0.0858 | 0.011 | 3 |
CsAlCuF6 (mp-510370) | 0.7191 | 0.003 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.4993 | 0.000 | 4 |
TeO3 (mvc-2186) | 0.4905 | 0.033 | 2 |
AlH3 (mp-23933) | 0.5424 | 0.009 | 2 |
NiF3 (mp-614777) | 0.5257 | 0.083 | 2 |
NiF3 (mp-561428) | 0.5409 | 0.000 | 2 |
VF3 (mp-765007) | 0.5326 | 0.009 | 2 |
CsTiNb(O2F)2 (mp-684745) | 0.6686 | 0.018 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.6768 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6418 | 0.000 | 5 |
CsTiNiOF5 (mp-41473) | 0.6648 | 0.000 | 5 |
CsTiCuOF5 (mp-677489) | 0.6485 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Cu_pv F |
Final Energy/Atom-4.1019 eV |
Corrected Energy-79.3789 eV
Uncorrected energy = -73.8349 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -79.3789 eV
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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)