material

CaO2

ID:

mp-634859

DOI:

10.17188/1279485


Tags: Calcium 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
Non-magnetic
Formation Energy / Atom
-2.208 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 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
3.15 g/cm3

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

Decomposes To
CaO + O2
Band Gap
2.735 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

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]
Au (mp-81) <1 0 0> <0 0 1> 0.001 86.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.008 68.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.009 21.7
Ag (mp-124) <1 0 0> <0 0 1> 0.009 86.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.012 331.3
InP (mp-20351) <1 0 0> <0 0 1> 0.014 141.2
Ni (mp-23) <1 1 0> <1 0 0> 0.015 69.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.015 325.9
C (mp-48) <1 0 0> <1 0 1> 0.016 76.4
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.016 207.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.016 119.5
Si (mp-149) <1 1 0> <1 0 1> 0.017 127.4
WS2 (mp-224) <1 0 1> <1 0 1> 0.017 229.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.019 299.6
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.019 127.4
InP (mp-20351) <1 1 1> <1 1 1> 0.020 309.2
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.020 127.4
TePb (mp-19717) <1 1 0> <1 0 0> 0.020 184.4
GaP (mp-2490) <1 1 0> <1 0 1> 0.021 127.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.022 138.3
AlN (mp-661) <1 0 1> <1 0 0> 0.022 161.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.023 293.4
Ni (mp-23) <1 0 0> <0 0 1> 0.026 97.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.028 276.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.028 271.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.028 54.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.029 173.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.030 173.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.034 43.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.035 345.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.036 43.5
Ga2O3 (mp-886) <1 1 1> <1 0 1> 0.039 254.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.040 184.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.041 97.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.042 97.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.042 228.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.043 127.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.045 101.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.045 207.4
Mg (mp-153) <1 1 1> <1 0 1> 0.048 152.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.049 195.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.050 184.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.058 86.9
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.058 137.4
GaSe (mp-1943) <1 0 1> <1 0 1> 0.059 280.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.060 207.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.064 274.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.070 43.5
Mg (mp-153) <0 0 1> <1 1 0> 0.072 97.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.074 76.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 59 33 0 0 0
59 220 33 0 0 0
33 33 41 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.9 -3.5 0 0 0
-0.9 5.3 -3.5 0 0 0
-3.5 -3.5 29.9 0 0 0
0 0 0 93.3 0 0
0 0 0 0 93.3 0
0 0 0 0 0 15.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
6.93
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.34 -0.00 -0.00
-0.00 3.34 0.00
0.00 0.00 3.46
Dielectric Tensor εij (total)
12.63 0.00 0.01
0.00 12.63 0.01
0.01 0.01 33.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.38
Polycrystalline dielectric constant εpoly
(total)
19.63
Refractive Index n
1.84
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ca_sv O
Final Energy/Atom
-5.8541 eV
Corrected Energy
-18.4946 eV
-18.4946 eV = -17.5622 eV (uncorrected energy) - 0.9324 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20275
  • 619462

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)