material
CoO2
ID:
mvc-5466
DOI:
10.17188/1321387
Final Magnetic Moment2.141 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-0.976 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.166 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. |
Density4.68 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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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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> | 336.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 280.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 336.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.0 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 190.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 336.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 336.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 56.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 336.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 221.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 182.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 129.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 129.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 168.0 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 190.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.0 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 336.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 336.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 106.5 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 129.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 112.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 56.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.0 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 129.1 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.9 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 224.0 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.9 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 224.0 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 336.0 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 336.0 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 129.1 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 129.1 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 221.4 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 56.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 182.3 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 56.0 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 336.0 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 212.9 |
| GaP (mp-2490) | <1 1 0> | <1 0 1> | 129.1 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 112.0 |
| CsI (mp-614603) | <1 1 1> | <0 0 1> | 112.0 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 221.4 |
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) | 0.4945 | 0.115 | 3 |
| Al4(FeO4)3 (mvc-14999) | 0.5059 | 0.153 | 3 |
| Al4(FeO4)3 (mvc-15002) | 0.5014 | 0.151 | 3 |
| Mn6Zn3O16 (mp-774014) | 0.4898 | 0.062 | 3 |
| LiMo3O8 (mp-25584) | 0.5113 | 0.212 | 3 |
| KNi3As3O11 (mp-565287) | 0.6978 | 0.000 | 4 |
| TaAl(WO4)2 (mvc-781) | 0.6801 | 0.234 | 4 |
| FeO2 (mvc-13181) | 0.1875 | 0.306 | 2 |
| FeO2 (mvc-12063) | 0.3200 | 0.313 | 2 |
| CrO2 (mvc-5295) | 0.3909 | 0.158 | 2 |
| MnO2 (mvc-6353) | 0.3109 | 0.238 | 2 |
| NiO2 (mvc-6822) | 0.1610 | 0.305 | 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-5.5393 eV |
Corrected Energy-318.3426 eV
-318.3426 eV = -265.8853 eV (uncorrected energy) - 29.9840 eV (MP Advanced Correction) - 22.4733 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)