Final Magnetic Moment0.842 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.034 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.281 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMoO4 + CoO + MoO2 |
Band Gap1.185 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 1> | 136.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 247.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 247.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 190.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 109.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 247.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 109.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 190.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 247.0 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 190.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 247.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 218.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 109.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 247.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 109.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 109.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 190.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 247.0 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 247.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 218.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 176.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 190.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 218.8 |
C (mp-48) | <0 0 1> | <1 0 -1> | 190.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 176.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 218.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 247.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 218.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 82.3 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 247.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 109.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 109.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 190.2 |
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 |
---|---|---|---|
Li9V14O35 (mp-850769) | 0.5580 | 0.049 | 3 |
Na9V14O35 (mp-578824) | 0.6709 | 0.000 | 3 |
MgCo3O7 (mvc-7583) | 0.4445 | 0.342 | 3 |
CaCo3O7 (mvc-7635) | 0.5882 | 0.242 | 3 |
ZnCo3O7 (mvc-7796) | 0.6194 | 0.335 | 3 |
CaMgV2O7 (mp-19696) | 0.4935 | 0.013 | 4 |
CaTa2CoO7 (mvc-7604) | 0.4967 | 0.235 | 4 |
CaCr2CoO7 (mvc-7649) | 0.4692 | 0.170 | 4 |
CaMn2CoO7 (mvc-7723) | 0.3813 | 0.227 | 4 |
CaV2CoO7 (mp-19632) | 0.5027 | 0.090 | 4 |
LiCrPO4F (mp-762791) | 0.6809 | 0.204 | 5 |
Ca10TaTi8Al(SiO5)10 (mp-696633) | 0.6730 | 0.292 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Co Mo_pv O |
Final Energy/Atom-6.7243 eV |
Corrected Energy-702.5559 eV
-702.5559 eV = -591.7396 eV (uncorrected energy) - 71.4880 eV (MP Advanced Correction) - 39.3282 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)