material

CoO2
ID:

mp-25234

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
-1.073 eV

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

Energy Above Hull / Atom
0.008 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
4.52 g/cm3

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

Decomposes To
CoO2
Band Gap
0.000 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
SiO2 (mp-6930) <1 0 0> <0 0 1> -3.519 27.9
TiO2 (mp-2657) <1 1 1> <0 0 1> -2.935 265.1
WSe2 (mp-1821) <1 0 0> <0 0 1> -2.801 251.2
MoS2 (mp-1434) <1 0 1> <0 0 1> -2.670 272.1
GaN (mp-804) <1 0 0> <0 0 1> -2.506 272.1
TiO2 (mp-390) <1 1 1> <0 0 1> -2.358 327.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> -2.180 139.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -2.124 300.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> -2.063 139.5
C (mp-66) <1 0 0> <0 0 1> -1.993 62.8
Au (mp-81) <1 1 0> <0 0 1> -1.981 174.4
Ag (mp-124) <1 1 0> <0 0 1> -1.902 174.4
GaN (mp-804) <1 0 1> <0 0 1> -1.884 76.7
LaF3 (mp-905) <1 0 1> <0 0 1> -1.882 286.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> -1.878 139.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> -1.873 286.1
Ni (mp-23) <1 0 0> <0 0 1> -1.830 62.8
MgF2 (mp-1249) <1 0 0> <0 0 1> -1.747 146.5
TiO2 (mp-390) <0 0 1> <0 0 1> -1.743 146.5
CeO2 (mp-20194) <1 0 0> <0 0 1> -1.710 146.5
Si (mp-149) <1 0 0> <0 0 1> -1.703 146.5
SiC (mp-11714) <1 1 0> <0 0 1> -1.669 327.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -1.648 153.5
BN (mp-984) <1 0 0> <0 0 1> -1.648 76.7
MgF2 (mp-1249) <1 1 1> <0 0 1> -1.499 209.3
KCl (mp-23193) <1 0 0> <0 0 1> -1.413 244.2
SiO2 (mp-6930) <1 0 1> <0 0 1> -1.405 34.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> -1.401 300.0
GaSe (mp-1943) <1 0 0> <0 0 1> -1.314 272.1
CdS (mp-672) <1 1 0> <0 0 1> -1.169 251.2
CdS (mp-672) <1 0 1> <0 0 1> -1.169 230.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> -1.121 174.4
AlN (mp-661) <1 0 0> <0 0 1> -1.072 139.5
BN (mp-984) <1 1 1> <0 0 1> -1.071 272.1
Mg (mp-153) <1 1 0> <0 0 1> -1.033 202.3
TeO2 (mp-2125) <0 1 1> <0 0 1> -0.939 300.0
Ag (mp-124) <1 0 0> <0 0 1> -0.935 265.1
Mg (mp-153) <1 0 1> <0 0 1> -0.928 188.4
SiC (mp-11714) <1 1 1> <0 0 1> -0.925 327.9
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.920 244.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.901 230.2
Cu (mp-30) <1 0 0> <0 0 1> -0.807 188.4
C (mp-66) <1 1 0> <1 1 0> -0.803 71.0
Cu (mp-30) <1 1 0> <0 0 1> -0.751 188.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.742 202.3
ZnTe (mp-2176) <1 1 0> <1 1 0> -0.741 213.1
InAs (mp-20305) <1 0 0> <0 0 1> -0.734 188.4
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.722 188.4
InAs (mp-20305) <1 1 0> <1 1 0> -0.710 213.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.704 146.5
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
Mn5Cr3O16 (mp-771053) 0.0772 0.095 3
Mn3CrO8 (mp-773946) 0.0815 0.074 3
Mn3VO8 (mp-771844) 0.0826 0.113 3
Mn3CrO8 (mp-773365) 0.0680 0.057 3
TiMn3O8 (mp-771787) 0.0762 0.075 3
Ti2Mn3Cr3O16 (mp-771540) 0.5482 0.084 4
Mn3Cr3(WO8)2 (mp-778921) 0.5522 0.086 4
LiV3(OF3)2 (mp-766156) 0.5079 0.082 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5550 0.082 4
Ti2Mn3Co3O16 (mp-771910) 0.5715 0.059 4
WO2 (mp-540010) 0.0698 0.487 2
VO2 (mp-25615) 0.0671 0.265 2
CoO2 (mp-559382) 0.0222 0.008 2
CoO2 (mvc-12841) 0.0136 0.008 2
MnO2 (mp-25558) 0.0577 0.020 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
-5.7367 eV
Corrected Energy
-40.4445 eV
Uncorrected energy = -34.4205 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV Corrected energy = -40.4445 eV

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)