material

CdHgO2

ID:

mp-9146

DOI:

10.17188/1313003

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Cadmium mercurate

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
-1.047 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
8.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.368 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 66.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 66.3
C (mp-48) <1 1 0> <1 0 -1> 0.002 167.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 66.3
AlN (mp-661) <1 0 1> <0 1 1> 0.005 89.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.007 154.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.009 154.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.010 154.7
GaN (mp-804) <1 1 0> <1 1 1> 0.010 263.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.018 176.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.021 22.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.023 154.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.024 284.5
Mg (mp-153) <1 0 1> <1 1 1> 0.025 263.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.026 184.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.027 71.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 154.7
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.033 138.3
LiNbO3 (mp-3731) <1 0 0> <1 0 -1> 0.034 222.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.047 110.5
Ge (mp-32) <1 1 0> <1 0 1> 0.049 142.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.051 154.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.053 272.0
SiC (mp-7631) <1 0 0> <0 1 0> 0.053 233.1
SrTiO3 (mp-4651) <1 1 1> <1 0 -1> 0.053 139.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.057 161.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.058 233.1
C (mp-66) <1 0 0> <0 0 1> 0.060 88.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 154.7
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.067 194.9
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.071 138.3
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.073 191.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.073 265.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.073 272.0
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.075 167.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.075 243.1
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.077 253.6
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.081 178.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.082 154.7
GaN (mp-804) <1 1 1> <0 0 1> 0.083 154.7
AlN (mp-661) <1 0 0> <0 0 1> 0.083 154.7
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.084 250.6
Mg (mp-153) <1 1 0> <1 1 1> 0.085 263.3
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.085 134.1
C (mp-48) <0 0 1> <1 0 -1> 0.086 83.5
GaAs (mp-2534) <1 1 0> <1 0 1> 0.087 142.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.088 154.7
InAs (mp-20305) <1 1 0> <1 0 1> 0.092 106.7
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.093 248.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.096 154.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 67 66 0 -1 0
67 89 47 0 -3 0
66 47 91 0 -1 0
0 0 0 21 0 -2
-1 -3 -1 0 4 0
0 0 0 -2 0 4
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.9 -2.7 0 -0.2 0
-2.9 17.2 -6.7 0 9.9 0
-2.7 -6.7 16.5 0 -3 0
0 0 0 50.1 0 27.3
-0.2 9.9 -3 0 279 0
0 0 0 27.3 0 288.4
Shear Modulus GV
22 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
10.08
Poisson's Ratio
0.41

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.27 0.11 0.28
0.11 5.14 0.17
0.28 0.17 7.01
Dielectric Tensor εij (total)
8.64 0.17 0.64
0.17 8.44 0.37
0.64 0.37 11.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.81
Polycrystalline dielectric constant εpoly
(total)
9.58
Refractive Index n
2.41
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Cd Hg
Final Energy/Atom
-3.4686 eV
Corrected Energy
-15.2788 eV
-15.2788 eV = -13.8742 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.05 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.08 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.50 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.53 eV
derivative discontinuity
functional
GLLB-SC
0.45 eV

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ICSD IDs
  • 74848

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)