Final Magnetic Moment1.078 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.315 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. |
Density6.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Te + Cr5Te8 + Te |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 187.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 187.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 187.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 187.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 132.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 187.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 187.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 187.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 187.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 132.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 187.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 265.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 187.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 187.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 132.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 132.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 132.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 187.7 |
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 |
---|---|---|---|
Ca(AgO2)2 (mvc-4692) | 0.0098 | 0.282 | 3 |
Co2CuS4 (mp-3925) | 0.0042 | 0.000 | 3 |
Mn(RhO2)2 (mp-566472) | 0.0093 | 0.000 | 3 |
Ca(SnO2)2 (mvc-4706) | 0.0105 | 0.313 | 3 |
CdIn2O4 (mp-19803) | 0.0106 | 0.000 | 3 |
Li2CoNi3O8 (mp-761777) | 0.0456 | 0.016 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0500 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0525 | 0.149 | 4 |
Li2Ti3CrO8 (mp-771759) | 0.0533 | 0.005 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0498 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.1141 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1641 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0405 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1860 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2226 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4218 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4317 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3894 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3973 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4241 | 0.035 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ag Te |
Final Energy/Atom-4.8167 eV |
Corrected Energy-70.8093 eV
Uncorrected energy = -67.4333 eV
Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV
Corrected energy = -70.8093 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)