material

CoO2

ID:

mp-25476

DOI:

10.17188/1200637


Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.118 eV

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

Energy Above Hull / Atom
0.020 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
4.49 g/cm3

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

Decomposes To
CoO2
Band Gap
1.239 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
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-117 352 7 -66 -0 -0
352 -117 7 66 0 -0
7 7 13 0 -0 0
-66 66 0 2 0 0
-0 0 -0 0 2 -66
-0 -0 0 0 -66 -235
Compliance Tensor Sij (10-12Pa-1)
2.1 2.3 -2.2 -6.7 0 0
2.3 2.1 -2.2 6.7 0 0
-2.2 -2.2 80.1 0 0 0
-6.7 6.7 0 48.2 0 0
0 0 0 0 48.2 -13.5
0 0 0 0 -13.5 -0.5
Shear Modulus GV
-85 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
-31 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
-19.44
Poisson's Ratio
1.13

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co
Final Energy/Atom
-5.6851 eV
Corrected Energy
-20.3338 eV
-20.3338 eV = -17.0553 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • origin unknown

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)