material

CoO2

ID:

mvc-14149

DOI:

10.17188/1319050


Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.138 eV

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

Energy Above Hull / Atom
0.000 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
0.513 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <1 1 1> <1 0 1> -0.042 282.7
KTaO3 (mp-3614) <1 1 1> <1 0 1> -0.000 282.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 180.4
Al (mp-134) <1 1 1> <1 0 1> 0.001 282.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.005 90.2
C (mp-48) <1 1 0> <1 0 0> 0.006 300.3
Mg (mp-153) <1 1 1> <1 0 0> 0.009 273.0
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.017 77.2
GaSe (mp-1943) <0 0 1> <1 0 1> 0.018 188.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.030 231.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.031 231.7
AlN (mp-661) <1 0 0> <1 0 1> 0.033 94.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 218.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.033 163.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.034 163.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.034 163.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.036 231.7
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.039 282.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.041 163.8
C (mp-48) <0 0 1> <1 0 0> 0.046 245.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.048 347.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.050 231.7
GaN (mp-804) <1 0 1> <1 0 0> 0.051 191.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.053 245.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.055 231.7
BN (mp-984) <0 0 1> <1 1 0> 0.061 347.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.064 163.8
InP (mp-20351) <1 0 0> <0 0 1> 0.076 180.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.077 300.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.078 354.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.087 231.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.089 163.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.091 193.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.092 308.9
InSb (mp-20012) <1 1 0> <1 0 1> 0.094 188.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.097 136.5
Ge (mp-32) <1 1 0> <1 1 0> 0.101 231.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.107 218.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.109 188.5
Al (mp-134) <1 1 0> <1 0 0> 0.112 163.8
Ge (mp-32) <1 0 0> <1 0 0> 0.121 163.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.124 308.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.127 354.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.130 94.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.130 308.9
GaN (mp-804) <1 1 1> <1 0 0> 0.134 245.7
Mg (mp-153) <1 0 1> <1 0 0> 0.135 191.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.142 308.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.148 154.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.149 193.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 51 51 0 0 0
51 96 71 14 0 0
51 71 96 -14 0 0
0 14 -14 39 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.5 -1.5 0 0 0
-1.5 37.1 -30.2 -23.5 0 0
-1.5 -30.2 37.1 23.5 0 0
0 -23.5 23.5 42.3 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
48 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
6.00
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
64
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O
Final Energy/Atom
-5.7053 eV
Corrected Energy
-81.5774 eV
-81.5774 eV = -68.4630 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • ion_substituition

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)