material

CdS
ID:

mp-672
DOI:

10.17188/1272700

Tags: Cadmium sulfide - alpha High pressure experimental phase Cadmium sulfide Greenockite

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
NM
Formation Energy / Atom
-0.972 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
4.58 g/cm3

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

Decomposes To
Stable
Band Gap
1.116 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 31074 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-66) <1 1 1> <0 0 1> 0.000 199.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 199.2
AlN (mp-661) <1 0 0> <1 0 0> 0.003 172.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 199.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.003 143.9
Mg (mp-153) <0 0 1> <0 0 1> 0.003 61.3
InP (mp-20351) <1 1 1> <0 0 1> 0.003 61.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.004 107.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.004 358.7
Si (mp-149) <1 0 0> <1 0 1> 0.005 358.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 199.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.006 299.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.009 107.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 107.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.014 287.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 107.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.023 199.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.024 61.3
NaCl (mp-22862) <1 1 0> <1 0 1> 0.024 228.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.024 61.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.026 15.3
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.031 228.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.036 229.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.037 143.9
BN (mp-984) <1 0 1> <1 0 1> 0.037 260.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.039 199.2
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.040 291.2
GaN (mp-804) <1 0 1> <1 0 1> 0.043 228.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.043 259.1
Mg (mp-153) <1 1 0> <0 0 1> 0.045 229.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.046 183.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.047 183.9
AlN (mp-661) <1 1 1> <0 0 1> 0.048 229.9
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.050 260.8
Te2W (mp-22693) <1 1 1> <0 0 1> 0.051 229.9
Te2W (mp-22693) <0 1 1> <1 0 1> 0.052 293.5
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.054 208.6
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.057 208.6
Ag (mp-124) <1 1 0> <0 0 1> 0.059 122.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.059 46.0
Al (mp-134) <1 1 0> <1 0 1> 0.060 163.0
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.061 199.4
Cu (mp-30) <1 0 0> <1 1 1> 0.061 52.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.063 137.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.065 199.2
Au (mp-81) <1 1 0> <0 0 1> 0.066 122.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.067 199.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.067 230.3
C (mp-48) <1 0 0> <1 0 1> 0.070 228.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
80 45 37 0 0 0
45 80 37 0 0 0
37 37 85 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
19.7 -8.9 -4.7 0 0 0
-8.9 19.7 -4.7 0 0 0
-4.7 -4.7 15.9 0 0 0
0 0 0 66.6 0 0
0 0 0 0 66.6 0
0 0 0 0 0 57.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.13643 0.00000
0.00000 0.00000 0.00000 -0.13643 0.00000 0.00000
-0.18478 -0.18478 0.33356 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.42373 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.05 -0.00 0.00
-0.00 6.05 0.00
0.00 0.00 6.13
Dielectric Tensor εij (total)
9.76 -0.00 -0.00
-0.00 9.76 -0.00
-0.00 -0.00 10.43
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.07
Polycrystalline dielectric constant εpoly
(total)
9.98
Refractive Index n
2.46
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.161 26.243 2.953 6.700
pack_evans_james -3.161 26.245 0.327 3.569
vinet -3.162 26.225 3.010 5.471
tait -3.162 26.224 0.331 5.718
birch_euler -3.161 26.240 0.370 0.583
pourier_tarantola -3.163 26.218 0.057 2.629
birch_lagrange -3.168 26.232 0.214 6.245
murnaghan -3.160 26.273 0.319 3.425
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0570 0.000 3
LiInSe2 (mp-20310) 0.1017 0.001 3
MgSnN2 (mp-1029791) 0.1176 0.000 3
ZnSnN2 (mp-1029469) 0.0530 0.000 3
Zn2SbN3 (mp-1029334) 0.1350 0.004 3
LiCo7O7F (mp-764039) 0.2865 0.061 4
LiCo5O5F (mp-764225) 0.3196 0.069 4
Li2ZnSnS4 (mp-555186) 0.1899 0.000 4
ZnGaNO (mp-558481) 0.2744 0.058 4
ZnGa3N3O (mp-555777) 0.3039 0.025 4
LiBr (mp-976280) 0.0116 0.000 2
LiI (mp-570935) 0.0152 0.000 2
CdSe (mp-1070) 0.0213 0.001 2
GaN (mp-804) 0.0064 0.000 2
MgTe (mp-1039) 0.0123 0.000 2
Ge (mp-1007760) 0.0646 0.121 1
Si (mp-165) 0.0734 0.011 1
C (mp-611426) 0.2516 0.146 1
C (mp-47) 0.0812 0.162 1
Ge (mp-1091415) 0.2615 0.008 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/anie.200463055
The thioacetyl-protected barbiturate 1 and its complementary hydrogen-bonding aminopyrimidine partner 3 (Scheme 1) were used to modify the CdS or Au nanoparticles. The capped nanoparticles were then o [...]
10.1007/s10854-013-1157-7
The substrates were 2cm2cm commercial available FTO glasses. The standard CBD CdS films were prepared in liquid chemical solution, which contained 1.5103mol/L cadmium acetate and 5102mo [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CdS.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cd S
Final Energy/Atom
-3.1620 eV
Corrected Energy
-13.6540 eV
Uncorrected energy = -12.6480 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -13.6540 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 154187
  • 154186
  • 41490
  • 43599
  • 246892
  • 620313
  • 620325
  • 67776
  • 620327
  • 154188
  • 604522
  • 602958
  • 620303
  • 600365
  • 620308
  • 659045
  • 31074
  • 620319
  • 620323
  • 620306
  • 60629
  • 620310
  • 192568
Submitted by
User remarks:
  • High pressure experimental phase
  • Cadmium sulfide

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)