material

CdHg2

ID:

mp-30488

DOI:

10.17188/1204892


Tags: Cadmium mercury (1/2) - LT

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
0.029 eV

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

Energy Above Hull / Atom
0.029 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
11.26 g/cm3

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

Decomposes To
Hg + Cd
Band Gap
0.000 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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 151.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.000 134.9
C (mp-48) <0 0 1> <1 1 1> 0.002 274.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.002 162.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.002 151.7
C (mp-66) <1 1 0> <0 0 1> 0.003 252.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.003 118.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.005 295.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.009 168.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.011 320.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.012 151.7
Ge (mp-32) <1 1 0> <0 0 1> 0.012 236.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.013 168.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.014 134.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.014 162.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.015 303.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.016 151.7
C (mp-48) <1 0 1> <1 0 0> 0.019 221.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.019 295.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.021 260.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.022 67.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.022 162.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.023 269.7
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.024 258.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.025 156.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.026 16.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.026 236.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.029 151.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.030 219.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.031 168.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.032 219.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.034 151.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.039 236.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 168.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.042 252.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.043 184.4
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.043 260.8
GaSe (mp-1943) <1 0 1> <1 1 0> 0.044 208.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.045 134.9
Si (mp-149) <1 0 0> <0 0 1> 0.046 151.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 354.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.049 151.7
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.049 252.9
Ge (mp-32) <1 0 0> <0 0 1> 0.049 33.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.050 252.9
BN (mp-984) <0 0 1> <0 0 1> 0.051 219.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.053 184.4
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.053 252.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.053 320.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.054 320.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 24 22 0 0 0
24 32 22 0 0 0
22 22 65 -0 0 0
0 0 -0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
82.2 -58.3 -8 0 0 0
-58.3 82.2 -8 0 0 0
-8 -8 20.7 0 0 0
0 0 0 449.3 0 0
0 0 0 0 449.3 0
0 0 0 0 0 111.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
4.17
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Cd Hg
Final Energy/Atom
-0.4786 eV
Corrected Energy
-1.4358 eV
-1.4358 eV = -1.4358 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58982

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)