material
CoO2
ID:
mp-770908
DOI:
10.17188/1300179
Final Magnetic Moment7.996 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-1.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 332.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 360.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 360.7 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 318.1 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 238.6 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 332.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 360.7 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.2 |
| C (mp-66) | <1 0 0> | <1 0 0> | 318.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 360.7 |
| C (mp-66) | <1 1 1> | <0 0 1> | 194.2 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 159.1 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 221.9 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.5 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 221.9 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.5 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 318.1 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 111.0 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 305.2 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 238.6 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 360.7 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 332.9 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 194.2 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 221.9 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 221.9 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 194.2 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 159.1 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 360.7 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 221.9 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 55.5 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 318.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 194.2 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 137.7 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 83.2 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 194.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 305.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 277.4 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 111.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 166.5 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 84.2 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 159.1 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 221.9 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 55.5 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 318.1 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 360.7 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 360.7 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 305.2 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 360.7 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 194.2 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 249.7 |
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 |
|---|---|---|---|
| FeCo3O8 (mp-771554) | 0.1654 | 0.116 | 3 |
| Li6Mn17O40 (mp-763817) | 0.3887 | 0.078 | 3 |
| Mn6Zn3O16 (mp-774014) | 0.3673 | 0.063 | 3 |
| Li2Mn5O12 (mp-763571) | 0.3980 | 0.083 | 3 |
| LiMo3O8 (mp-25584) | 0.3098 | 0.215 | 3 |
| CoO2 (mvc-12170) | 0.2799 | 0.096 | 2 |
| CrO2 (mvc-14589) | 0.2189 | 0.194 | 2 |
| NiO2 (mvc-13696) | 0.1727 | 0.263 | 2 |
| FeO2 (mvc-12125) | 0.2693 | 0.283 | 2 |
| MnO2 (mvc-11093) | 0.1373 | 0.202 | 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-5.5920 eV |
Corrected Energy-80.2187 eV
-80.2187 eV = -67.1044 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 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)