material

ZnS
ID:

mp-10695
DOI:

10.17188/1187297

Tags: Zinc sulfide (1/1) Sphalerite High pressure experimental phase Zinc sulfide Zinc sulfide - nanostructured Zinc blende Zinc sulfide - cubic

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
-1.143 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
2.350 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

Electronic Structure

Topological data for ICSD ID 52223 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 51.5
C (mp-48) <0 0 1> <1 1 1> 0.000 205.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 267.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.003 154.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 252.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.006 168.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.006 205.8
C (mp-66) <1 1 1> <1 1 1> 0.007 154.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.009 126.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.011 237.6
Ge (mp-32) <1 0 0> <1 0 0> 0.018 267.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.019 29.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.020 42.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.021 154.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.021 51.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.021 154.4
Si (mp-149) <1 0 0> <1 0 0> 0.022 29.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.023 126.0
Si (mp-149) <1 1 0> <1 1 0> 0.024 42.0
Al (mp-134) <1 1 0> <1 1 0> 0.024 252.1
Si (mp-149) <1 1 1> <1 1 1> 0.024 51.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.040 89.1
Cu (mp-30) <1 0 0> <1 0 0> 0.042 118.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 84.0
Cu (mp-30) <1 1 0> <1 1 0> 0.045 168.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.051 148.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.053 267.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.053 237.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.057 154.4
GaN (mp-804) <1 0 0> <1 0 0> 0.062 267.3
Al (mp-134) <1 0 0> <1 0 0> 0.063 148.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.066 148.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.067 326.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.067 207.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.076 178.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.081 126.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.084 267.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.093 326.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.098 126.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.104 297.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.105 126.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.114 148.5
SiC (mp-8062) <1 1 1> <1 1 0> 0.116 168.0
Ni (mp-23) <1 1 0> <1 1 0> 0.133 336.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.137 89.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.138 294.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.140 148.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.156 42.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.159 237.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.159 207.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 55 55 0 0 0
55 96 55 0 0 0
55 55 96 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
17.9 -6.5 -6.5 0 0 0
-6.5 17.9 -6.5 0 0 0
-6.5 -6.5 17.9 0 0 0
0 0 0 21.9 0 0
0 0 0 0 21.9 0
0 0 0 0 0 21.9
Shear Modulus GV
36 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.05316 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.05316 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05316
Piezoelectric Modulus ‖eij‖max
0.05316 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.90 0.00 0.00
0.00 5.90 0.00
0.00 0.00 5.90
Dielectric Tensor εij (total)
9.36 0.00 0.00
0.00 9.36 0.00
0.00 0.00 9.36
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.90
Polycrystalline dielectric constant εpoly
(total)
9.36
Refractive Index n
2.43
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.509 20.253 3.858 6.217
pack_evans_james -3.508 20.254 0.427 3.409
vinet -3.509 20.242 3.926 5.209
tait -3.509 20.240 0.432 5.547
birch_euler -3.509 20.252 0.483 0.416
pourier_tarantola -3.510 20.238 0.074 2.454
birch_lagrange -3.515 20.251 0.276 6.088
murnaghan -3.508 20.274 0.417 3.280
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
GeP (mp-8373) 0.0000 0.263 2
SiC (mp-8062) 0.0000 0.001 2
SnS (mp-10013) 0.0000 0.278 2
MgSe (mp-13031) 0.0000 0.000 2
CuCl (mp-22914) 0.0000 0.002 2
O2 (mp-1057818) 0.0000 1.882 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 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/aoc.3414
ZnSO4 and thiourea (NH2CSNH2, 99.9%) were purchased from Aladdin, Shanghai. All chemicals were commercially available and used without further treatment. [...]
10.1002/crat.201400172
In this study, simple pneumatic spray pyrolysis set-up was used to obtain ZnS layers as described elsewhere [15]. The distance between the nozzle and the substrate was 29 cm. The nozzle diameter was 0 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnS.

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: Zn S
Final Energy/Atom
-3.5093 eV
Corrected Energy
-7.5217 eV
Uncorrected energy = -7.0187 eV Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV Corrected energy = -7.5217 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291065
  • 291064
  • 67790
  • 651457
  • 181741
  • 169184
  • 248503
  • 60378
  • 77090
  • 651458
  • 168377
  • 651454
  • 181667
  • 186885
  • 41985
  • 651451
  • 651455
  • 601048
  • 187167
  • 77082
  • 52223
  • 108733
  • 53943
  • 651445
  • 162754
Submitted by
User remarks:
  • Zinc sulfide
  • Zinc blende

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)