material
Co9O13
ID:
mvc-2263
DOI:
10.17188/1320134
Final Magnetic Moment29.000 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-1.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.217 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 + CoO2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 267.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 245.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 196.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 327.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 161.6 |
| GaN (mp-804) | <1 1 1> | <1 0 -1> | 323.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 327.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 243.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 344.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 323.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 295.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 323.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 196.7 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 269.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 245.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 178.6 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 215.5 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 323.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 344.2 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 238.1 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 304.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 -1> | 161.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 269.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 -1> | 161.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 327.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 344.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 161.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 245.8 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 245.8 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 267.9 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 121.7 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 121.7 |
| Ag (mp-124) | <1 1 1> | <1 0 -1> | 215.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 238.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 297.6 |
| GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 269.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.3 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 269.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 327.4 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 357.2 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 162.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 238.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 297.6 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| VZnF4 (mvc-3525) | 0.6706 | 0.075 | 3 |
| ZnTe2O5 (mp-779552) | 0.6668 | 0.018 | 3 |
| NiTe2O5 (mp-540821) | 0.6787 | 0.057 | 3 |
| CoTe2O5 (mp-781595) | 0.6826 | 0.134 | 3 |
| Na4SnO3 (mp-28261) | 0.7203 | 0.000 | 3 |
| Hg4SbHO6 (mp-1095460) | 0.7162 | 0.393 | 4 |
| Fe5O7 (mvc-12039) | 0.2871 | 0.215 | 2 |
| Cu5O7 (mvc-2262) | 0.2913 | 0.187 | 2 |
| Co2O3 (mvc-852) | 0.3282 | 0.395 | 2 |
| Mn9O13 (mvc-2249) | 0.2413 | 0.228 | 2 |
| Mn5O7 (mvc-2560) | 0.2999 | 0.234 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.7699 eV |
Corrected Energy-152.9335 eV
-152.9335 eV = -126.9378 eV (uncorrected energy) - 16.8660 eV (MP Advanced Correction) - 9.1298 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)