material

KO2

ID:

mp-1866

DOI:

10.17188/1193320


Tags: Potassium peroxide - phase II, alpha Potassium peroxide - alpha Potassium peroxide - II Potassium oxide (1/2) High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.978 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
2.22 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.001 76.0
InP (mp-20351) <1 0 0> <0 0 1> 0.002 141.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.002 157.2
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.003 62.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.004 78.6
C (mp-66) <1 1 0> <1 1 0> 0.010 341.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.011 214.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.011 214.9
CdS (mp-672) <0 0 1> <1 1 1> 0.011 123.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.013 265.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.013 214.9
CsI (mp-614603) <1 0 0> <1 0 1> 0.014 62.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.017 161.2
KCl (mp-23193) <1 1 0> <1 1 1> 0.019 287.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.019 188.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.021 134.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.021 161.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.022 188.0
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.023 205.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.024 114.0
Ni (mp-23) <1 0 0> <1 0 1> 0.024 62.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.027 235.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.029 78.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.032 31.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.034 123.3
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.034 280.1
CdS (mp-672) <1 0 0> <1 1 0> 0.035 114.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.035 107.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.039 265.9
Mg (mp-153) <1 0 0> <0 0 1> 0.040 235.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.041 214.9
GaN (mp-804) <0 0 1> <0 0 1> 0.041 172.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.042 78.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.042 164.4
Au (mp-81) <1 0 0> <0 0 1> 0.043 141.4
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.044 62.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.044 172.9
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.044 62.2
Mg (mp-153) <1 0 1> <0 0 1> 0.046 267.2
Cu (mp-30) <1 1 1> <1 0 0> 0.046 161.2
Si (mp-149) <1 1 0> <1 0 0> 0.047 214.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.049 214.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.049 214.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.050 303.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.053 78.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.054 164.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.054 157.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.055 227.9
WS2 (mp-224) <1 0 1> <1 1 1> 0.060 328.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.060 157.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 24 9 -0 0 0
24 37 9 -0 0 0
9 9 61 0 0 0
-0 -0 0 5 0 0
0 0 0 0 5 -0
0 0 0 0 -0 19
Compliance Tensor Sij (10-12Pa-1)
48 -31 -2.6 0 0 0
-31 48 -2.6 0 0 0
-2.6 -2.6 17 0 0 0
0 0 0 187.8 0 0
0 0 0 0 187.8 0
0 0 0 0 0 54
Shear Modulus GV
12 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
2.56
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHN (mp-34932) 0.1961 0.000 3
BaSiC (mp-1009828) 0.5996 0.869 3
EuC2 (mp-1018177) 0.0793 0.000 2
YbC2 (mp-1100) 0.0463 0.052 2
PrC2 (mp-1995) 0.0673 0.017 2
NdC2 (mp-2297) 0.0715 0.020 2
RbO2 (mp-12105) 0.0424 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O K_sv
Final Energy/Atom
-4.5412 eV
Corrected Energy
-13.9156 eV
-13.9156 eV = -13.6237 eV (uncorrected energy) - 0.2920 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641278
  • 180563
  • 38138
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium peroxide - phase II, alpha

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)