material

ZnS

ID:

mp-10281

DOI:

10.17188/1186873


Tags: Zinc sulfide Wurtzite 4H

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
-1.139 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
4.00 g/cm3

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

Decomposes To
ZnS
Band Gap
2.048 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

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 90.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 51.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 205.7
BN (mp-984) <1 0 0> <1 0 0> 0.011 97.1
BN (mp-984) <1 0 1> <0 0 1> 0.011 141.4
Au (mp-81) <1 1 1> <0 0 1> 0.013 90.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 38.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 38.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.017 321.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.019 102.8
InP (mp-20351) <1 1 1> <0 0 1> 0.023 244.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.024 308.5
GaN (mp-804) <0 0 1> <0 0 1> 0.024 115.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.026 308.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.027 51.4
Cu (mp-30) <1 1 1> <0 0 1> 0.027 90.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.029 167.1
Si (mp-149) <1 1 1> <0 0 1> 0.030 51.4
BN (mp-984) <0 0 1> <0 0 1> 0.031 38.6
AlN (mp-661) <1 0 0> <1 1 0> 0.041 252.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.041 269.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.043 201.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.045 115.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.045 115.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.046 321.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.047 321.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.049 321.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.057 90.0
Mg (mp-153) <1 0 1> <1 1 0> 0.064 168.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.067 308.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.077 334.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.087 321.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.092 269.9
Mg (mp-153) <0 0 1> <0 0 1> 0.097 115.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.101 201.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.102 252.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.109 334.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.120 252.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.125 340.0
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.127 205.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.130 194.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.133 141.4
C (mp-66) <1 1 1> <0 0 1> 0.138 90.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.140 90.0
Ge (mp-32) <1 0 0> <0 0 1> 0.151 269.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.157 308.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.158 90.0
C (mp-48) <1 1 1> <1 0 0> 0.160 340.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.161 242.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 52 39 0 0 0
52 117 39 0 0 0
39 39 132 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
11.1 -4.2 -2 0 0 0
-4.2 11.1 -2 0 0 0
-2 -2 8.7 0 0 0
0 0 0 35.5 0 0
0 0 0 0 35.5 0
0 0 0 0 0 30.6
Shear Modulus GV
34 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.03769 0.00000
0.00000 0.00000 0.00000 -0.03769 0.00000 0.00000
-0.06869 -0.06869 0.07275 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.07275 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.84 0.00 0.00
0.00 5.84 -0.00
-0.00 0.00 5.89
Dielectric Tensor εij (total)
9.10 -0.00 -0.00
-0.00 9.10 0.01
-0.00 0.01 9.38
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.86
Polycrystalline dielectric constant εpoly
(total)
9.19
Refractive Index n
2.42
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: S Zn
Final Energy/Atom
-3.5075 eV
Corrected Energy
-30.7141 eV
-30.7141 eV = -28.0603 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76896
  • 76954

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)