material

CoO2

ID:

mp-715480

DOI:

10.17188/1287050


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-1.124 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.014 eV

The 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.

Density
4.55 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CoO2
Band Gap
0.995 eV

In 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.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
2/m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 1 1> <0 0 1> -2.292 266.0
WSe2 (mp-1821) <1 0 0> <0 0 1> -2.130 252.0
TiO2 (mp-390) <1 1 1> <0 0 1> -1.841 328.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -1.678 300.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> -1.614 140.0
Au (mp-81) <1 1 0> <0 0 1> -1.569 175.0
Ag (mp-124) <1 1 0> <0 0 1> -1.543 175.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> -1.510 217.0
Ni (mp-23) <1 0 0> <0 0 1> -1.500 63.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> -1.484 140.0
C (mp-66) <1 0 0> <0 0 1> -1.471 63.0
GaN (mp-804) <1 0 1> <0 0 1> -1.467 77.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -1.427 245.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> -1.399 286.9
TiO2 (mp-390) <0 0 1> <0 0 1> -1.381 147.0
MgF2 (mp-1249) <1 0 0> <0 0 1> -1.378 147.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> -1.328 140.0
SiC (mp-11714) <1 1 0> <0 0 1> -1.312 328.9
CeO2 (mp-20194) <1 0 0> <0 0 1> -1.269 147.0
Si (mp-149) <1 0 0> <0 0 1> -1.264 147.0
BN (mp-984) <1 0 0> <0 0 1> -1.228 77.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> -1.213 203.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> -1.199 300.9
MgF2 (mp-1249) <1 1 1> <0 0 1> -1.121 210.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> -1.112 273.0
KCl (mp-23193) <1 0 0> <0 0 1> -1.098 245.0
SiO2 (mp-6930) <1 0 1> <0 0 1> -1.047 35.0
GaSe (mp-1943) <1 0 0> <0 0 1> -1.032 273.0
Te2Mo (mp-602) <1 0 0> <0 0 1> -0.965 266.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.935 175.0
CdS (mp-672) <1 1 0> <0 0 1> -0.862 252.0
CdS (mp-672) <1 0 1> <0 0 1> -0.851 231.0
BN (mp-984) <1 1 1> <0 0 1> -0.841 273.0
AlN (mp-661) <1 0 0> <0 0 1> -0.799 140.0
Mg (mp-153) <1 1 0> <0 0 1> -0.783 203.0
TeO2 (mp-2125) <0 1 1> <0 0 1> -0.773 300.9
Au (mp-81) <1 0 0> <0 0 1> -0.717 266.0
SiC (mp-11714) <1 1 1> <0 0 1> -0.706 328.9
Mg (mp-153) <1 0 1> <0 0 1> -0.704 189.0
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.700 245.0
SiO2 (mp-6930) <1 1 0> <0 0 1> -0.696 335.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.690 231.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.642 182.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.594 147.0
InAs (mp-20305) <1 0 0> <0 0 1> -0.585 189.0
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.578 189.0
TiO2 (mp-2657) <1 0 0> <0 0 1> -0.558 175.0
GaN (mp-804) <1 1 0> <0 0 1> -0.529 231.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.484 203.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.465 105.0
Up to 50 entries displayed.
minimal coincident interface area.

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3CoO8 (mp-772359) 0.0666 0.029 3
Mn3CuO8 (mp-771796) 0.0694 0.074 3
MnCo3O8 (mp-773602) 0.0706 0.027 3
Mn3CrO8 (mp-770001) 0.0498 0.075 3
CrCo3O8 (mp-765865) 0.0744 0.077 3
Ti2Mn3Cr3O16 (mp-771540) 0.5345 0.083 4
Ti3Mn3Cr2O16 (mp-770915) 0.5533 0.099 4
Mn3Cr3(WO8)2 (mp-778921) 0.5391 0.084 4
LiV3(OF3)2 (mp-766156) 0.5007 0.063 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5403 0.063 4
CoO2 (mp-25476) 0.1034 0.020 2
TiO2 (mvc-11912) 0.0538 0.179 2
CoO2 (mp-559382) 0.1011 0.021 2
CoO2 (mvc-12841) 0.1007 0.014 2
MnO2 (mp-715446) 0.0938 0.050 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-5.6913 eV
Corrected Energy
-40.7052 eV
-40.7052 eV = -34.1480 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)