material

CdCl2

ID:

mp-695850

DOI:

10.17188/1284898

Warnings: [?]
  1. Volume change > 20.0%

Tags: 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
Non-magnetic
Formation Energy / Atom
-1.463 eV

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

Energy Above Hull / Atom
0.023 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
3.74 g/cm3

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

Decomposes To
CdCl2
Band Gap
3.514 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <0 1 1> 0.000 245.5
GaN (mp-804) <1 0 1> <1 1 0> 0.002 95.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.002 247.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.004 268.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.004 268.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.004 219.5
BN (mp-984) <0 0 1> <0 1 0> 0.004 206.4
Ni (mp-23) <1 1 0> <0 1 0> 0.005 123.8
C (mp-48) <0 0 1> <1 0 -1> 0.005 167.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.006 219.5
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.007 143.8
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.007 245.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.008 307.8
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.008 268.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.008 219.5
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.010 153.9
AlN (mp-661) <1 1 0> <1 0 0> 0.010 243.9
NdGaO3 (mp-3196) <0 0 1> <1 1 -1> 0.011 212.7
CdS (mp-672) <0 0 1> <1 1 1> 0.011 169.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.011 317.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 195.2
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.012 225.7
GaN (mp-804) <0 0 1> <0 1 0> 0.012 206.4
SiC (mp-7631) <1 0 1> <1 1 1> 0.013 338.6
BN (mp-984) <1 1 0> <1 1 1> 0.013 169.3
SiC (mp-11714) <1 1 1> <1 1 0> 0.013 335.6
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.013 245.5
BN (mp-984) <1 1 1> <0 1 0> 0.014 206.4
InP (mp-20351) <1 1 0> <1 0 -1> 0.015 100.5
LaF3 (mp-905) <1 0 1> <1 1 -1> 0.016 212.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.017 239.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.017 239.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.017 73.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.019 268.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.020 317.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.020 317.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.020 97.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.021 219.5
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.021 225.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.021 169.3
AlN (mp-661) <1 0 1> <1 0 -1> 0.022 268.1
Te2W (mp-22693) <1 0 1> <1 0 0> 0.022 97.6
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.022 269.3
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.022 307.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.023 212.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.024 195.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.024 159.5
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 0.025 134.1
GaP (mp-2490) <1 1 1> <0 1 0> 0.027 206.4
Mg (mp-153) <1 0 1> <1 0 0> 0.027 73.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 16 2 0 -5 0
16 42 2 0 -1 0
2 2 3 0 0 0
0 0 0 1 0 -1
-5 -1 0 0 1 0
0 0 0 -1 0 13
Compliance Tensor Sij (10-12Pa-1)
-70.5 -7 169.3 0 -782.5 0
-7 28 -15.9 0 25.8 0
169.3 -15.9 -2.7 0 1461.9 0
0 0 0 1921.7 0 202.9
-782.5 25.8 1461.9 0 -6184.4 0
0 0 0 202.9 0 98.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
-34.74
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Cd Cl
Final Energy/Atom
-2.6032 eV
Corrected Energy
-7.8097 eV
-7.8097 eV = -7.8097 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30255

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)