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-2.056 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. |
Density5.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 252.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 126.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 126.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 178.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 178.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 126.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 178.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 178.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 252.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 252.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 178.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 252.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 126.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 178.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 126.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 178.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 126.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 126.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 178.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 252.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 252.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 126.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 126.0 |
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 |
---|---|---|---|
Fe(NiO2)2 (mp-640147) | 0.0017 | 0.013 | 3 |
Mg(ScSe2)2 (mp-1001019) | 0.0047 | 0.003 | 3 |
Mg(ScS2)2 (mp-14307) | 0.0020 | 0.000 | 3 |
Tm2CdSe4 (mp-14620) | 0.0057 | 0.006 | 3 |
Cr2CuS4 (mp-22803) | 0.0035 | 0.000 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1215 | 0.045 | 4 |
Li2V3CrO8 (mp-853131) | 0.1367 | 0.030 | 4 |
Li2NbV3O8 (mp-774016) | 0.1542 | 0.010 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1611 | 0.034 | 4 |
Li2V3CoO8 (mp-765546) | 0.1542 | 0.076 | 4 |
Co3Se4 (mp-20456) | 0.0197 | 0.003 | 2 |
Hf3N4 (mp-755988) | 0.0074 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0092 | 0.035 | 2 |
Si3N4 (mp-2075) | 0.0208 | 0.147 | 2 |
Ge3N4 (mp-476) | 0.0093 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3549 | 0.021 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3662 | 0.024 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3451 | 0.072 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3663 | 0.042 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3554 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7447 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7489 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7427 | 0.062 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Cd Er_3 |
Final Energy/Atom-5.4714 eV |
Corrected Energy-81.9079 eV
-81.9079 eV = -76.6002 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)