material

CdS

ID:

mp-370

DOI:

10.17188/1207292


Tags: Cadmium sulfide Hawleyite Cadmium sulfide - HP

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
-0.839 eV

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

Energy Above Hull / Atom
0.133 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
5.75 g/cm3

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

Decomposes To
CdS
Band Gap
0.282 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 52.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 42.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 30.3
C (mp-66) <1 1 0> <1 1 0> 0.000 343.0
Ag (mp-124) <1 1 1> <1 1 1> 0.000 210.1
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.007 52.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.007 42.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 30.3
Au (mp-81) <1 1 1> <1 1 1> 0.010 210.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.012 128.6
Cu (mp-30) <1 1 1> <1 1 1> 0.023 157.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 210.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.027 42.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.029 212.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.030 212.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 210.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.037 151.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.037 257.3
Mg (mp-153) <1 1 1> <1 1 0> 0.038 300.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.047 212.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.047 60.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 151.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.048 333.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.051 257.3
Mg (mp-153) <0 0 1> <1 0 0> 0.054 212.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.057 151.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.058 128.6
C (mp-48) <1 0 0> <1 1 0> 0.066 171.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.074 210.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.075 171.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.075 91.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.081 210.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.081 151.6
GaN (mp-804) <1 0 0> <1 0 0> 0.098 272.9
Si (mp-149) <1 1 1> <1 1 1> 0.102 52.5
Al (mp-134) <1 1 0> <1 1 0> 0.103 257.3
Si (mp-149) <1 1 0> <1 1 0> 0.103 42.9
Si (mp-149) <1 0 0> <1 0 0> 0.103 30.3
Mg (mp-153) <1 1 0> <1 1 0> 0.109 85.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.109 151.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.109 52.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.110 42.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.110 30.3
CdS (mp-672) <1 0 1> <1 0 0> 0.116 363.9
Ni (mp-23) <1 0 0> <1 0 0> 0.119 60.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.123 242.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.125 343.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.129 242.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.131 242.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.133 157.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 49 49 0 0 0
49 121 49 0 0 0
49 49 121 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
10.9 -3.2 -3.2 0 0 0
-3.2 10.9 -3.2 0 0 0
-3.2 -3.2 10.9 0 0 0
0 0 0 30.5 0 0
0 0 0 0 30.5 0
0 0 0 0 0 30.5
Shear Modulus GV
34 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.30

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
-3.0286 eV
Corrected Energy
-6.7206 eV
-6.7206 eV = -6.0572 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 620320
  • 620322
  • 108230
  • 52825
  • 620315
  • 620316

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)