material

ZnS

ID:

mp-560588

DOI:

10.17188/1271556


Tags: Zinc sulfide - alpha Wurtzite-2H Wurtzite 2H Zinc sulfide Wurtzite Zn S Zinc sulfide - 2H

Material Details

Final Magnetic Moment
0.001 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
-1.138 eV

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

Energy Above Hull / Atom
0.003 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
3.99 g/cm3

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

Decomposes To
ZnS
Band Gap
2.080 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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.6
Ag (mp-124) <1 1 1> <0 0 1> 0.000 89.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 51.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 205.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 252.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.008 267.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 38.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.013 38.5
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.013 220.1
Au (mp-81) <1 1 1> <0 0 1> 0.017 89.9
BN (mp-984) <1 0 0> <1 0 0> 0.019 97.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.020 97.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.021 168.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.021 321.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.022 308.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.023 210.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.024 308.3
BN (mp-984) <0 0 1> <0 0 1> 0.025 38.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.025 302.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.026 244.0
InP (mp-20351) <1 1 1> <0 0 1> 0.029 244.0
GaN (mp-804) <0 0 1> <0 0 1> 0.030 115.6
CdS (mp-672) <1 0 1> <1 0 0> 0.030 97.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.032 51.4
Cu (mp-30) <1 1 1> <0 0 1> 0.032 89.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.035 167.0
Si (mp-149) <1 1 1> <0 0 1> 0.036 51.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.037 115.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.038 115.6
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.044 220.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.046 269.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.054 137.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.060 89.9
InP (mp-20351) <1 0 0> <1 1 1> 0.062 176.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.066 316.0
GaSe (mp-1943) <1 0 0> <0 0 1> 0.069 205.5
Cu (mp-30) <1 1 0> <1 1 0> 0.076 168.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.082 267.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.082 333.9
Mg (mp-153) <0 0 1> <0 0 1> 0.085 115.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.087 194.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.091 72.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.095 247.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.100 329.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.108 264.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.110 294.7
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.116 192.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.119 126.3
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.122 137.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.122 141.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 50 38 0 0 0
50 115 38 0 0 0
38 38 134 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.2 -4.2 -2 0 0 0
-4.2 11.2 -2 0 0 0
-2 -2 8.6 0 0 0
0 0 0 36.4 0 0
0 0 0 0 36.4 0
0 0 0 0 0 30.8
Shear Modulus GV
33 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.19
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 -0.05389 0.00000
0.00000 0.00000 0.00000 -0.05389 0.00000 0.00000
-0.10643 -0.10643 0.08771 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.08771 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.78 0.00 -0.00
0.00 5.78 -0.00
0.00 0.00 5.91
Dielectric Tensor εij (total)
8.93 -0.00 0.00
-0.00 8.93 -0.01
0.00 -0.01 9.43
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.83
Polycrystalline dielectric constant εpoly
(total)
9.10
Refractive Index n
2.41
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zn S
Final Energy/Atom
-3.5060 eV
Corrected Energy
-15.3511 eV
-15.3511 eV = -14.0242 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67777
  • 657411
  • 31076
  • 600513
  • 43597
  • 41489
  • 31061
  • 651446
  • 651449
  • 651452
  • 67453

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)