material

K3CoO2

ID:

mp-31577

DOI:

10.17188/1205758


Tags: Tripotassium cobalt(I) oxide

Material Details

Final Magnetic Moment
8.000 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
-1.303 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
2.58 g/cm3

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

Decomposes To
Stable
Band Gap
1.533 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
ZnO (mp-2133) <1 0 1> <0 0 1> 0.003 178.7
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.003 255.3
Ni (mp-23) <1 1 0> <0 0 1> 0.005 312.8
MgO (mp-1265) <1 0 0> <0 1 0> 0.005 72.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.006 289.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.006 289.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.007 245.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.009 44.7
PbS (mp-21276) <1 0 0> <0 1 0> 0.009 72.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.009 144.8
PbS (mp-21276) <1 1 0> <0 1 1> 0.010 255.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.011 178.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.012 312.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.015 223.4
BN (mp-984) <1 0 0> <0 1 0> 0.016 289.6
NaCl (mp-22862) <1 0 0> <0 1 0> 0.016 289.6
GaN (mp-804) <1 0 1> <1 1 0> 0.023 114.3
TiO2 (mp-390) <1 1 0> <0 0 1> 0.024 312.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.024 312.8
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.025 217.2
C (mp-48) <0 0 1> <0 0 1> 0.026 223.4
Mg (mp-153) <1 0 1> <1 1 0> 0.026 114.3
AlN (mp-661) <1 1 0> <1 0 1> 0.028 297.4
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.028 144.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.031 289.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.032 198.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.035 217.2
AlN (mp-661) <1 0 1> <1 0 1> 0.038 198.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.040 312.8
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.043 217.2
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.043 217.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.047 289.6
AlN (mp-661) <1 1 1> <0 0 1> 0.047 312.8
CdS (mp-672) <1 1 1> <0 0 1> 0.051 312.8
Al (mp-134) <1 0 0> <0 1 0> 0.051 144.8
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.052 255.3
C (mp-66) <1 0 0> <0 1 1> 0.056 255.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.059 223.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.062 217.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.065 223.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.066 223.4
Ag (mp-124) <1 0 0> <0 1 0> 0.066 289.6
MgO (mp-1265) <1 1 1> <0 1 1> 0.067 255.3
InP (mp-20351) <1 1 0> <0 1 1> 0.071 255.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.072 72.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.074 312.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.075 268.1
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.078 289.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.081 223.4
CdS (mp-672) <0 0 1> <0 0 1> 0.083 312.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 20 20 0 0 0
20 42 26 0 0 0
20 26 39 0 0 0
0 0 0 9 0 0
0 0 0 0 10 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
42.1 -10.9 -14.3 0 0 0
-10.9 44.2 -24.2 0 0 0
-14.3 -24.2 49.5 0 0 0
0 0 0 113.6 0 0
0 0 0 0 104.6 0
0 0 0 0 0 75.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O K_sv Co
Final Energy/Atom
-4.1360 eV
Corrected Energy
-112.3788 eV
-112.3788 eV = -99.2645 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73212

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)