material

CdS

ID:

mp-2469

DOI:

10.17188/1200195


Tags: Cadmium sulfide Hawleyite Cadmium sulfide - beta Cadmium sulfide - thin films

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
-0.971 eV

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

Energy Above Hull / Atom
0.001 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
4.58 g/cm3

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

Decomposes To
CdS
Band Gap
1.046 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 176.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.001 149.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.001 183.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 176.5
CdS (mp-672) <0 0 1> <1 1 1> 0.004 61.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.007 299.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 176.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.007 317.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 282.3
C (mp-66) <1 1 0> <1 1 0> 0.010 199.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 61.1
InP (mp-20351) <1 0 0> <1 0 0> 0.013 35.3
Mg (mp-153) <0 0 1> <1 1 1> 0.014 61.1
InP (mp-20351) <1 1 0> <1 1 0> 0.014 49.9
InP (mp-20351) <1 1 1> <1 1 1> 0.014 61.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.015 317.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.017 317.6
AlN (mp-661) <1 0 1> <1 1 0> 0.019 249.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.024 247.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.024 183.4
Ni (mp-23) <1 0 0> <1 0 0> 0.024 317.6
AlN (mp-661) <1 1 1> <1 1 0> 0.031 199.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.033 183.4
GaN (mp-804) <1 0 1> <1 0 0> 0.037 211.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.045 176.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.045 282.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.046 61.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.047 61.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.047 349.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.050 317.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.050 305.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.056 183.4
AlN (mp-661) <1 1 0> <1 1 0> 0.058 299.5
GaN (mp-804) <0 0 1> <1 1 1> 0.059 244.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.064 282.3
Cu (mp-30) <1 1 0> <1 1 0> 0.069 149.7
Ni (mp-23) <1 1 0> <1 1 0> 0.072 299.5
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.082 305.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.083 176.5
Au (mp-81) <1 0 0> <1 0 0> 0.089 35.3
Au (mp-81) <1 1 0> <1 1 0> 0.097 49.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.127 247.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.129 70.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.138 349.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.144 211.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.165 176.5
Ag (mp-124) <1 0 0> <1 0 0> 0.166 35.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.168 149.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.174 282.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.177 61.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 47 47 0 0 0
47 66 47 0 0 0
47 47 66 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
37.2 -15.4 -15.4 0 0 0
-15.4 37.2 -15.4 0 0 0
-15.4 -15.4 37.2 0 0 0
0 0 0 38.8 0 0
0 0 0 0 38.8 0
0 0 0 0 0 38.8
Shear Modulus GV
19 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.19864 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.19864 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19864
Piezoelectric Modulus ‖eijmax
0.11469 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.22 0.00 0.00
-0.00 6.22 0.00
-0.00 -0.00 6.22
Dielectric Tensor εij (total)
10.49 -0.00 -0.00
-0.00 10.49 -0.00
-0.00 -0.00 10.50
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.22
Polycrystalline dielectric constant εpoly
(total)
10.49
Refractive Index n
2.49
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: S Cd
Final Energy/Atom
-3.1607 eV
Corrected Energy
-6.9850 eV
-6.9850 eV = -6.3215 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31075
  • 169188
  • 81925
  • 181739
  • 67789
  • 159379
  • 168373
  • 620311
  • 29278

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)