material

CdI2

ID:

mp-568233

DOI:

10.17188/1274323

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.

Tags: Cadmium diiodide

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
-0.591 eV

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

Energy Above Hull / Atom
0.002 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
5.06 g/cm3

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

Decomposes To
CdI2
Band Gap
2.373 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 211.5
Mg (mp-153) <0 0 1> <0 0 1> 0.001 113.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 211.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.005 260.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.006 211.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.008 211.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.010 65.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 113.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.011 113.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 211.5
Al (mp-134) <1 1 1> <0 0 1> 0.015 113.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 65.1
BN (mp-984) <0 0 1> <0 0 1> 0.017 16.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.018 195.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.020 195.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.025 195.2
Ni (mp-23) <1 0 0> <0 0 1> 0.025 260.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.030 260.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.031 276.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.032 276.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.032 260.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.033 244.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.034 113.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.038 341.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.039 195.2
BN (mp-984) <1 0 1> <0 0 1> 0.039 178.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.045 195.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.049 244.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.049 309.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.049 192.1
Ni (mp-23) <1 1 0> <0 0 1> 0.052 260.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.053 325.3
AlN (mp-661) <1 0 0> <0 0 1> 0.053 325.3
GaN (mp-804) <1 0 0> <0 0 1> 0.053 341.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.055 113.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.058 357.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.059 309.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.060 325.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.061 341.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.062 309.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.063 113.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.068 146.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.071 227.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.077 65.1
Ni (mp-23) <1 1 1> <0 0 1> 0.078 65.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.079 162.7
Ge (mp-32) <1 1 0> <0 0 1> 0.080 325.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.086 260.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.087 65.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.091 309.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 12 1 -0 0 0
12 30 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 9
Compliance Tensor Sij (10-12Pa-1)
38.7 -14.4 -10.2 7.7 0 0
-14.4 38.7 -10.2 -7.7 0 0
-10.2 -10.2 482.2 0 0 0
7.7 -7.7 0 2534.1 0 0
0 0 0 0 2534.1 15.5
0 0 0 0 15.5 106.1
Shear Modulus GV
5 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
30.78
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.11 -0.02 -0.20
-0.02 5.13 -0.12
-0.20 -0.12 3.81
Dielectric Tensor εij (total)
13.39 -0.12 -1.37
-0.12 13.53 -0.81
-1.37 -0.81 4.69
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.68
Polycrystalline dielectric constant εpoly
(total)
10.54
Refractive Index n
2.16
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cd I
Final Energy/Atom
-1.9082 eV
Corrected Energy
-11.4493 eV
-11.4493 eV = -11.4493 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42268

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)