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-1.326 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2CdS4 |
Band Gap2.688 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 186.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 152.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 215.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 152.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 186.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 186.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 107.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 186.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 215.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 152.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 152.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 186.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 107.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.6 |
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 |
---|---|---|---|
Y2HgO4 (mp-755634) | 0.0063 | 0.086 | 3 |
Al2CoO4 (mvc-16211) | 0.0160 | 0.022 | 3 |
Al2CuO4 (mp-27719) | 0.0089 | 0.063 | 3 |
Al2CoO4 (mp-36447) | 0.0161 | 0.022 | 3 |
Li2Cr3FeO8 (mp-774415) | 0.1232 | 0.605 | 4 |
Li2CoNi3O8 (mp-761777) | 0.1073 | 0.016 | 4 |
LiCoNiO4 (mp-776511) | 0.0702 | 0.000 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0666 | 0.226 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0761 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.1034 | 0.010 | 2 |
In3S4 (mp-556597) | 0.2513 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0556 | 0.010 | 2 |
Ni3S4 (mp-1050) | 0.3028 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2724 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4671 | 0.894 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4739 | 0.079 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.4391 | 0.019 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.4468 | 0.080 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4710 | 0.040 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cd S |
Final Energy/Atom-4.5124 eV |
Corrected Energy-68.4817 eV
-68.4817 eV = -63.1741 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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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)