Final Magnetic Moment0.377 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-0.978 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.346 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Ca(NiO2)2 + Ca(CoO2)4 + 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 199.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 284.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 285.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 199.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 71.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 190.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 285.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 284.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 154.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 285.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 284.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 190.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 285.3 |
C (mp-66) | <1 1 1> | <0 1 0> | 284.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 284.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 154.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 154.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 190.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 284.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 237.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 154.8 |
C (mp-48) | <1 1 1> | <0 1 1> | 237.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 284.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 285.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 284.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 284.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 199.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 285.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 190.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 285.3 |
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 |
---|---|---|---|
La2(GeO3)3 (mp-703350) | 0.7335 | 0.005 | 3 |
Ce2(GeO3)3 (mp-697672) | 0.7074 | 0.050 | 3 |
MgCo3O7 (mvc-7583) | 0.3766 | 0.342 | 3 |
CaCo3O7 (mvc-7635) | 0.3984 | 0.242 | 3 |
ZnCo3O7 (mvc-7796) | 0.6416 | 0.335 | 3 |
CaV2CoO7 (mvc-14530) | 0.5129 | 0.090 | 4 |
CaMgV2O7 (mp-19696) | 0.5304 | 0.013 | 4 |
CaCr2CoO7 (mvc-7649) | 0.5223 | 0.170 | 4 |
CaMn2CoO7 (mvc-7723) | 0.4394 | 0.227 | 4 |
CaV2CoO7 (mp-19632) | 0.5197 | 0.090 | 4 |
LiVPO4F (mp-776659) | 0.7427 | 0.259 | 5 |
Ca10TaTi8Al(SiO5)10 (mp-696633) | 0.5774 | 0.292 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Co Ni_pv O |
Final Energy/Atom-4.9954 eV |
Corrected Energy-528.5414 eV
-528.5414 eV = -439.5971 eV (uncorrected energy) - 49.6160 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)