material

CdO

ID:

mp-13119

DOI:

10.17188/1189394


Tags: Cadmium oxide - wurtzite-type

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
-1.375 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
6.23 g/cm3

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

Decomposes To
CdO
Band Gap
0.001 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 35.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 35.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.003 260.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.006 223.3
Mg (mp-153) <0 0 1> <0 0 1> 0.010 35.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.011 188.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.014 223.3
Mg (mp-153) <1 0 0> <0 0 1> 0.014 199.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.015 318.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.018 185.9
CdS (mp-672) <1 1 0> <1 0 0> 0.019 150.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.020 176.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.023 257.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.024 185.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.026 111.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.028 270.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.028 176.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.028 47.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.034 193.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.035 246.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.035 64.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.039 105.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.040 122.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.041 176.3
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.042 272.9
C (mp-48) <1 0 0> <1 0 0> 0.044 171.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.045 185.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.045 152.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.047 269.2
C (mp-48) <0 0 1> <0 0 1> 0.048 47.0
BN (mp-984) <1 0 1> <0 0 1> 0.048 223.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.052 269.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.053 269.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.055 152.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.055 193.2
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.056 350.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.061 111.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.061 164.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.063 111.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.065 343.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.067 214.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 141.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.069 176.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.071 164.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.072 194.9
C (mp-48) <1 1 1> <1 0 1> 0.073 269.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.073 105.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.075 64.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.078 317.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.085 185.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 88 77 0 0 0
88 127 77 0 0 0
77 77 107 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
17.8 -8.3 -6.8 0 0 0
-8.3 17.8 -6.8 0 0 0
-6.8 -6.8 19.1 0 0 0
0 0 0 52.8 0 0
0 0 0 0 52.8 0
0 0 0 0 0 52.2
Shear Modulus GV
19 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: O Cd
Final Energy/Atom
-3.9491 eV
Corrected Energy
-17.2011 eV
-17.2011 eV = -15.7965 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161837

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)