material

Co3O4

ID:

mp-18748

DOI:

10.17188/1193429


Tags: Cobalt dicobalt(III) oxide Cobalt dicobaltate(III) Tricobalt tetraoxide Dicobalt(III) cobalt oxide

Material Details

Final Magnetic Moment
6.000 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
-1.417 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
5.91 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
C (mp-66) <1 0 0> <1 0 0> 0.000 332.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 281.9
Ge (mp-32) <1 0 0> <1 0 0> 0.000 66.5
Ge (mp-32) <1 1 0> <1 1 0> 0.000 94.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 115.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 115.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.003 281.9
BN (mp-984) <0 0 1> <1 1 1> 0.004 115.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.005 132.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 66.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.007 94.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.007 115.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.010 115.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.010 115.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.010 66.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.011 94.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.011 66.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.012 115.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.013 94.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.015 199.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.025 188.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.026 281.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.027 332.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.028 66.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.031 94.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.035 188.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.055 332.3
AlN (mp-661) <0 0 1> <1 0 0> 0.060 332.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.061 94.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.061 199.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.068 132.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.068 94.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.071 265.8
Si (mp-149) <1 0 0> <1 0 0> 0.077 265.8
Ni (mp-23) <1 1 0> <1 1 0> 0.081 281.9
Mg (mp-153) <1 0 0> <1 1 0> 0.081 281.9
NaCl (mp-22862) <1 1 1> <1 0 0> 0.098 332.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.107 132.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.110 265.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.113 332.3
Cu (mp-30) <1 0 0> <1 0 0> 0.123 66.5
BN (mp-984) <1 0 1> <1 0 0> 0.125 265.8
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.125 281.9
AlN (mp-661) <1 0 1> <1 0 0> 0.127 199.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.135 132.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.143 265.8
Al (mp-134) <1 0 0> <1 0 0> 0.158 66.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.166 332.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.168 94.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.168 332.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 159 159 0 0 0
159 162 159 0 0 0
159 159 162 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
186.8 -92.4 -92.4 0 0 0
-92.4 186.8 -92.4 0 0 0
-92.4 -92.4 186.8 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
43 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
44.78
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co
Final Energy/Atom
-6.0802 eV
Corrected Energy
-101.9853 eV
-101.9853 eV = -85.1230 eV (uncorrected energy) - 11.2440 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69376
  • 69377
  • 69378
  • 9362
  • 150805
  • 36256
  • 28158
  • 56123
  • 63164
  • 63165
  • 624571
  • 27497
  • 27498
  • 24210
  • 69365
  • 69366
  • 69367
  • 69368
  • 69369
  • 69370
  • 69371
  • 69372
  • 69373
  • 69374
  • 69375

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)