material

CdCl2

ID:

mp-22881

DOI:

10.17188/1199048


Tags: Cadmium chloride Cadmium dichloride

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
-1.486 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
3.61 g/cm3

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

Decomposes To
Stable
Band Gap
3.521 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.000 297.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 253.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.002 226.7
Al (mp-134) <1 1 1> <0 0 1> 0.002 253.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.006 213.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.006 257.7
Ge (mp-32) <1 1 1> <0 0 1> 0.007 173.5
AlN (mp-661) <0 0 1> <0 0 1> 0.008 160.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 257.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 93.4
CsI (mp-614603) <1 0 0> <1 0 1> 0.010 302.3
AlN (mp-661) <1 1 1> <1 0 0> 0.013 223.1
CdS (mp-672) <1 1 0> <0 0 1> 0.014 347.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.014 93.4
C (mp-48) <1 0 1> <1 0 0> 0.015 223.1
C (mp-48) <1 1 0> <1 0 0> 0.017 297.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.017 213.6
Ni (mp-23) <1 1 1> <0 0 1> 0.018 253.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.019 297.5
C (mp-48) <1 0 0> <0 0 1> 0.019 213.6
C (mp-48) <1 1 1> <1 0 0> 0.020 297.5
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.021 302.3
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.021 302.3
Au (mp-81) <1 0 0> <0 0 1> 0.023 280.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.024 173.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.028 240.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.030 148.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.032 223.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.032 93.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.037 148.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.038 280.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.039 173.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.042 53.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.042 360.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.043 106.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.044 160.2
Ag (mp-124) <1 0 0> <0 0 1> 0.047 280.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.048 120.1
InP (mp-20351) <1 1 0> <0 0 1> 0.050 200.2
C (mp-66) <1 1 0> <0 0 1> 0.051 360.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.053 213.6
InP (mp-20351) <1 0 0> <0 0 1> 0.053 280.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.056 240.3
LaF3 (mp-905) <1 0 1> <0 0 1> 0.059 213.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.060 253.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.062 333.7
Te2W (mp-22693) <0 1 1> <0 0 1> 0.063 173.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.063 213.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.064 160.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.067 53.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 15 1 -0 0 0
15 42 1 0 0 0
1 1 2 -0 0 0
-0 0 -0 0 0 0
0 0 0 0 0 -0
0 0 0 0 -0 13
Compliance Tensor Sij (10-12Pa-1)
28 -10.1 -7.6 8.6 0 0
-10.1 28 -7.6 -8.6 0 0
-7.6 -7.6 423.2 0 0 0
8.6 -8.6 0 2240.6 0 0
0 0 0 0 2240.6 17.2
0 0 0 0 17.2 76.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
38.24
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.35 -0.04 -0.22
-0.04 3.39 -0.14
-0.22 -0.14 2.73
Dielectric Tensor εij (total)
7.97 -0.29 -1.46
-0.29 8.26 -0.90
-1.46 -0.90 3.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.16
Polycrystalline dielectric constant εpoly
(total)
6.73
Refractive Index n
1.78
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cl Cd
Final Energy/Atom
-2.6263 eV
Corrected Energy
-7.8790 eV
-7.8790 eV = -7.8790 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86440
  • 62202
  • 30255
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)