material

KCoO2

ID:

mp-24842

DOI:

10.17188/1200256


Tags: Potassium dioxocobaltate

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
-1.544 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
3.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.992 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.000 92.8
Ag (mp-124) <1 1 1> <1 0 1> 0.001 240.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.003 223.0
Au (mp-81) <1 1 1> <1 0 1> 0.003 240.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.005 237.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.005 223.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.008 43.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.008 262.6
BN (mp-984) <1 1 1> <0 0 1> 0.010 237.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.011 92.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.011 43.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.011 297.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.013 92.8
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.013 274.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.014 29.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.015 74.3
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.016 274.6
Si (mp-149) <1 0 0> <0 0 1> 0.016 29.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.017 118.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.020 297.3
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.021 282.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.021 175.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.023 252.7
CdS (mp-672) <1 0 0> <1 1 1> 0.024 231.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.024 278.5
Ni (mp-23) <1 1 1> <1 0 1> 0.025 274.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.026 193.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.028 193.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.034 223.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.034 92.8
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.035 309.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 118.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.043 323.5
PbSe (mp-2201) <1 1 0> <1 0 1> 0.044 274.6
GaSb (mp-1156) <1 1 0> <1 0 1> 0.046 274.6
SiC (mp-7631) <1 1 1> <1 0 0> 0.046 247.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.046 278.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.047 340.4
Cu (mp-30) <1 0 0> <0 0 1> 0.049 118.9
CdSe (mp-2691) <1 1 0> <1 0 1> 0.049 274.6
Cu (mp-30) <1 1 1> <1 0 0> 0.050 247.5
CdTe (mp-406) <1 1 0> <1 0 1> 0.051 309.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.052 309.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.052 92.8
InSb (mp-20012) <1 1 0> <1 0 1> 0.055 309.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.057 223.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.059 92.8
CdS (mp-672) <1 1 1> <1 1 0> 0.062 262.6
GaSe (mp-1943) <1 0 0> <1 0 1> 0.063 68.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.063 297.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 96 31 0 0 0
96 103 31 0 0 0
31 31 79 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
75.3 -69.5 -2.3 0 0 0
-69.5 75.3 -2.3 0 0 0
-2.3 -2.3 14.5 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 15
Shear Modulus GV
31 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
8.10
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O K_sv Co
Final Energy/Atom
-5.2448 eV
Corrected Energy
-48.5159 eV
-48.5159 eV = -41.9587 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15770

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)