material

CdO2
ID:

mp-2310
DOI:

10.17188/1183482

Tags: Cadmium peroxide hydroxide (1/.88/.24) Cadmium 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
NM
Formation Energy / Atom
-0.854 eV

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

Energy Above Hull / Atom
0.061 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
6.08 g/cm3

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

Decomposes To
CdO + O2
Band Gap
1.281 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 36151 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 330.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 202.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 146.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 50.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.004 146.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 123.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.006 262.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 123.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.008 123.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.009 202.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.009 165.2
Al (mp-134) <1 0 0> <1 0 0> 0.013 146.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.018 262.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.019 262.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.019 151.8
AlN (mp-661) <1 0 1> <1 1 1> 0.023 303.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.023 202.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.023 165.2
Cu (mp-30) <1 1 1> <1 1 1> 0.025 202.4
Cu (mp-30) <1 1 0> <1 1 0> 0.026 165.2
Cu (mp-30) <1 0 0> <1 0 0> 0.026 116.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.028 146.1
AlN (mp-661) <0 0 1> <1 0 0> 0.029 204.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.032 29.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.037 202.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.038 165.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.044 289.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.046 204.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.051 151.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.052 151.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.053 321.3
Ge (mp-32) <1 0 0> <1 0 0> 0.054 262.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.057 146.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.065 175.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.067 233.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.072 151.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.072 123.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.074 165.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.075 165.2
SiC (mp-8062) <1 1 1> <1 1 0> 0.078 165.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.081 146.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.082 146.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.082 82.6
BN (mp-984) <1 0 0> <1 0 0> 0.084 58.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.086 202.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.087 165.2
BN (mp-984) <1 1 0> <1 1 1> 0.087 101.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.096 262.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.102 165.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.104 82.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
155 77 77 0 0 0
77 155 77 0 0 0
77 77 155 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
9.5 -3.1 -3.1 0 0 0
-3.1 9.5 -3.1 0 0 0
-3.1 -3.1 9.5 0 0 0
0 0 0 28.9 0 0
0 0 0 0 28.9 0
0 0 0 0 0 28.9
Shear Modulus GV
37 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.46 0.00 0.00
0.00 4.46 0.00
0.00 0.00 4.46
Dielectric Tensor εij (total)
10.16 0.00 0.00
0.00 10.16 0.00
0.00 0.00 10.16
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.46
Polycrystalline dielectric constant εpoly
(total)
10.16
Refractive Index n
2.11
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg3(HO2)2 (mp-30243) 0.5766 0.017 3
Mg3H4O5 (mp-30245) 0.4962 0.014 3
Mg5H8O9 (mp-697921) 0.5123 0.000 3
Mg2H2O3 (mp-30244) 0.5339 0.020 3
Mg(HO)2 (mp-30247) 0.5535 0.000 3
MgO2 (mp-2589) 0.1873 0.019 2
NaO2 (mp-614) 0.1895 0.021 2
CrN2 (mp-1014993) 0.0440 0.289 2
PtN2 (mp-1095618) 0.0745 0.199 2
ZnO2 (mp-8484) 0.1535 0.140 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: Cd O
Final Energy/Atom
-4.1498 eV
Corrected Energy
-53.5278 eV
-53.5278 eV = -49.7980 eV (uncorrected energy) - 3.7298 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 24763
  • 620201
  • 36151
  • 109339
  • 60764
Submitted by
User remarks:
  • Cadmium peroxide hydroxide (1/.88/.24)

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)