Final Magnetic Moment0.232 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-1.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.342 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 ToCoO2 + Mg(CoO2)2 + O2 |
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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 148.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 143.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 169.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 228.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 286.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 267.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 286.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 267.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 178.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 148.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 154.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 286.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 164.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 178.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 -1> | 169.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 286.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 -1> | 169.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 89.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 169.9 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 -1> | 169.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 267.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 154.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 164.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 154.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 178.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 286.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 89.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 267.8 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 214.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 267.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 190.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.3 |
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) | 0.5962 | 0.049 | 3 |
Mg(SbO2)2 (mvc-5147) | 0.7306 | 0.250 | 3 |
CaCo3O7 (mvc-7635) | 0.5112 | 0.242 | 3 |
ZnCo3O7 (mvc-7796) | 0.4093 | 0.335 | 3 |
Ni(GeO3)2 (mvc-8467) | 0.7019 | 0.331 | 3 |
CaTa2CoO7 (mvc-7604) | 0.4905 | 0.235 | 4 |
CaCoNi2O7 (mvc-7664) | 0.3766 | 0.346 | 4 |
MgMn2CoO7 (mvc-7730) | 0.4900 | 0.315 | 4 |
CaCoMo2O7 (mvc-7737) | 0.4445 | 0.281 | 4 |
CaMn2CoO7 (mvc-7723) | 0.4426 | 0.227 | 4 |
Li4VP2(O4F)2 (mp-782668) | 0.7044 | 0.026 | 5 |
LiCrPO4F (mp-762791) | 0.7271 | 0.204 | 5 |
Li7FeP4O14F (mp-762690) | 0.7395 | 0.126 | 5 |
LiVPO4F (mp-776659) | 0.6382 | 0.259 | 5 |
Ca10TaTi8Al(SiO5)10 (mp-696633) | 0.7106 | 0.292 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Mg_pv Co O |
Final Energy/Atom-5.4754 eV |
Corrected Energy-566.1413 eV
-566.1413 eV = -481.8371 eV (uncorrected energy) - 44.9760 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)