Final Magnetic Moment21.000 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 / Atom-1.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2Te3O8 + CoO + Co2TeBr2O3 |
Band Gap2.240 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 150.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 128.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 256.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 256.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 256.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 256.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 150.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 256.5 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 128.2 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 150.7 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 128.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 128.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 256.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 256.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 256.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 150.7 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 128.2 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 128.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 256.5 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 256.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 256.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 -1> | 150.7 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 128.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 180.5 |
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 |
---|---|---|---|
Li2MnF5 (mp-766942) | 0.6053 | 0.056 | 3 |
Hg3(TeI)2 (mp-28579) | 0.6902 | 0.000 | 3 |
TiAg2O3 (mp-29160) | 0.6823 | 0.036 | 3 |
TiCu3O4 (mp-675755) | 0.6303 | 0.081 | 3 |
LiLaO2 (mp-756544) | 0.6654 | 0.016 | 3 |
Ta2Zn2CuO8 (mvc-2374) | 0.7467 | 0.066 | 4 |
Nb2Zn2CuO8 (mvc-4) | 0.7496 | 0.079 | 4 |
Mg2Nb2CuO8 (mvc-14199) | 0.7484 | 0.072 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Te Br O |
Final Energy/Atom-4.9834 eV |
Corrected Energy-332.1295 eV
-332.1295 eV = -289.0386 eV (uncorrected energy) - 26.2360 eV (MP Advanced Correction) - 16.8550 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)