material

K2O2

ID:

mp-2672

DOI:

10.17188/1201224


Tags: Dipotassium peroxide Potassium peroxide

Material Details

Final Magnetic Moment
0.000 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
-1.301 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
2.31 g/cm3

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

Decomposes To
Stable
Band Gap
2.345 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
Cmce [64]
Hall
-C 2bc 2
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]
TePb (mp-19717) <1 0 0> <1 1 0> 0.002 129.0
ZnO (mp-2133) <0 0 1> <0 1 0> 0.003 224.1
Au (mp-81) <1 1 0> <0 1 1> 0.003 197.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.003 139.1
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.003 263.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 289.3
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.004 131.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 289.3
CsI (mp-614603) <1 1 0> <0 1 1> 0.006 263.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.008 231.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.009 144.7
Ag (mp-124) <1 0 0> <1 1 0> 0.010 258.0
Ge (mp-32) <1 1 1> <0 0 1> 0.011 289.3
CdS (mp-672) <1 0 0> <0 0 1> 0.015 144.7
Ni (mp-23) <1 1 0> <1 0 0> 0.015 139.1
SiC (mp-8062) <1 0 0> <1 1 0> 0.016 193.5
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.017 313.7
Ag (mp-124) <1 1 0> <0 1 1> 0.017 197.5
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.023 322.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.023 324.6
CdS (mp-672) <1 1 0> <0 1 1> 0.025 197.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.027 185.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.027 185.5
Au (mp-81) <1 0 0> <1 1 0> 0.031 258.0
Mg (mp-153) <0 0 1> <1 0 0> 0.034 185.5
GaSe (mp-1943) <1 1 0> <1 0 0> 0.035 231.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.035 241.1
C (mp-48) <0 0 1> <1 0 0> 0.036 278.2
AlN (mp-661) <0 0 1> <1 1 0> 0.041 322.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.044 224.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.046 144.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.047 241.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.049 161.0
BN (mp-984) <0 0 1> <0 1 0> 0.049 179.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.052 278.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.053 258.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.054 263.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.057 267.6
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.059 224.1
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.060 224.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.061 322.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.063 133.8
C (mp-48) <1 0 1> <0 0 1> 0.064 241.1
InP (mp-20351) <1 1 0> <0 1 1> 0.064 197.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.067 337.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.068 231.9
C (mp-66) <1 1 0> <0 0 1> 0.072 144.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.072 322.4
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.073 179.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.074 231.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 19 21 0 0 0
19 50 24 0 0 0
21 24 47 0 0 0
0 0 0 17 0 0
0 0 0 0 16 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
19.2 -4.2 -6.3 0 0 0
-4.2 27.5 -12.3 0 0 0
-6.3 -12.3 30.4 0 0 0
0 0 0 58.2 0 0
0 0 0 0 61.4 0
0 0 0 0 0 75.8
Shear Modulus GV
16 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.54 -0.13 -0.00
-0.13 2.53 0.00
0.00 -0.00 2.53
Dielectric Tensor εij (total)
6.30 -0.01 -0.00
-0.01 6.30 0.00
0.00 -0.00 6.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.54
Polycrystalline dielectric constant εpoly
(total)
6.31
Refractive Index n
1.59
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: O K_sv
Final Energy/Atom
-4.0853 eV
Corrected Energy
-34.5473 eV
-34.5473 eV = -32.6824 eV (uncorrected energy) - 1.8649 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36641
  • 180559
  • 25527

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)