mp-9946: ZnS (hexagonal, P6

material

ZnS

ID:

mp-9946

DOI:

10.17188/1317004

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Zinc sulfide Wurtzite 6H

Material Details

Final Magnetic Moment 0.000 μ_B 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 -1.142 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.002 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 2.035 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 42798 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.

X-Ray Diffraction

Select radiation source:

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%)

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>	<0 0 1>	0.000	51.4
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
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.002	252.3
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.004	205.7
Au (mp-81)	<1 1 1>	<0 0 1>	0.011	90.0
BN (mp-984)	<1 0 1>	<0 0 1>	0.012	141.4
SrTiO₃ (mp-4651)	<1 0 1>	<0 0 1>	0.016	321.4
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.018	38.6
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.019	38.6
MgF₂ (mp-1249)	<1 1 0>	<0 0 1>	0.020	102.9
InP (mp-20351)	<1 1 1>	<0 0 1>	0.022	244.3
GaN (mp-804)	<0 0 1>	<0 0 1>	0.023	115.7
InSb (mp-20012)	<1 0 0>	<0 0 1>	0.025	308.6
CeO₂ (mp-20194)	<1 1 1>	<0 0 1>	0.025	51.4
Cu (mp-30)	<1 1 1>	<0 0 1>	0.025	90.0
NaCl (mp-22862)	<1 1 1>	<0 0 1>	0.027	167.1
CdTe (mp-406)	<1 0 0>	<0 0 1>	0.028	308.6
Si (mp-149)	<1 1 1>	<0 0 1>	0.028	51.4
CdS (mp-672)	<1 0 1>	<1 0 0>	0.033	291.3
BN (mp-984)	<0 0 1>	<0 0 1>	0.033	38.6
Te₂W (mp-22693)	<1 0 0>	<1 0 0>	0.034	291.3
Ga₂O₃ (mp-886)	<1 0 0>	<1 1 1>	0.038	126.8
TiO₂ (mp-390)	<1 1 1>	<0 0 1>	0.041	270.0
Ga₂O₃ (mp-886)	<1 0 1>	<0 0 1>	0.046	321.4
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.048	115.7
CdWO₄ (mp-19387)	<0 1 1>	<0 0 1>	0.048	321.4
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.048	115.7
LaF₃ (mp-905)	<0 0 1>	<0 0 1>	0.049	321.4
MgF₂ (mp-1249)	<1 1 1>	<0 0 1>	0.058	90.0
ZrO₂ (mp-2858)	<0 1 0>	<0 0 1>	0.069	308.6
Ni (mp-23)	<1 1 0>	<1 0 1>	0.071	295.8
YAlO₃ (mp-3792)	<0 1 1>	<0 0 1>	0.077	334.3
GaSe (mp-1943)	<1 0 0>	<0 0 1>	0.083	205.7
LiF (mp-1138)	<1 0 0>	<0 0 1>	0.096	270.0
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.097	126.2
Mg (mp-153)	<0 0 1>	<0 0 1>	0.101	115.7
TiO₂ (mp-390)	<0 0 1>	<1 0 0>	0.106	72.8
ZnO (mp-2133)	<1 1 0>	<0 0 1>	0.114	334.3
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.115	126.2
TeO₂ (mp-2125)	<0 1 0>	<0 0 1>	0.128	205.7
C (mp-48)	<1 1 0>	<0 0 1>	0.131	270.0
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.137	90.0
ZnO (mp-2133)	<1 0 0>	<0 0 1>	0.139	141.4
C (mp-66)	<1 1 1>	<0 0 1>	0.143	90.0
Ge (mp-32)	<1 0 0>	<0 0 1>	0.157	270.0
CdWO₄ (mp-19387)	<1 0 1>	<0 0 1>	0.158	308.6
CaCO₃ (mp-3953)	<0 0 1>	<0 0 1>	0.163	90.0
Al₂O₃ (mp-1143)	<0 0 1>	<0 0 1>	0.169	244.3
BaTiO₃ (mp-5986)	<1 1 0>	<0 0 1>	0.172	141.4

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
118	51	39	0	0	0
51	118	39	0	0	0
39	39	131	0	0	0
0	0	0	28	0	0
0	0	0	0	28	0
0	0	0	0	0	34

Compliance Tensor Sij (10^-12Pa^-1)
10.9	-4	-2	0	0	0
-4	10.9	-2	0	0	0
-2	-2	8.8	0	0	0
0	0	0	35.1	0	0
0	0	0	0	35.1	0
0	0	0	0	0	29.8

Shear Modulus G_V 34 GPa	Bulk Modulus K_V 70 GPa
Shear Modulus G_R 33 GPa	Bulk Modulus K_R 70 GPa
Shear Modulus G_VRH 33 GPa	Bulk Modulus K_VRH 70 GPa
Elastic Anisotropy 0.15	Poisson's Ratio 0.29

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	-0.03141
0.00000	0.00000	0.00000	-0.03141	0.00000
-0.05900	-0.05900	0.07169	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.11001 C/m²

Crystallographic Direction v_max
0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
5.87	0.00	0.00
0.00	5.87	0.00
0.00	0.00	5.91

Dielectric Tensor ε_ij (total)
9.26	0.00	-0.00
0.00	9.26	-0.00
-0.00	-0.00	9.46

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.89

Polycrystalline dielectric constant ε_poly
(total)

9.33

Refractive Index n

2.43

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Si₃NiP₄ (mp-8311)	0.1891	0.000	3
Cu₂SiTe₃ (mp-675120)	0.1907	0.001	3
Li₃SbS₄ (mp-760415)	0.1839	0.005	3
GaCuTe₂ (mp-3839)	0.1917	0.000	3
CrCd₃Te₄ (mp-1079533)	0.1868	0.115	3
CoCu₂SiS₄ (mp-556830)	0.1791	0.065	4
ZnCu₂GeS₄ (mp-6408)	0.1679	0.000	4
CoCu₂SiS₄ (mp-11769)	0.1758	0.065	4
ZnCu₂SiTe₄ (mp-1078498)	0.1828	0.000	4
LiIn₂CuSe₄ (mp-1079491)	0.1837	0.004	4
ZnS (mp-556989)	0.0035	0.001	2
ZnS (mp-554004)	0.0056	0.001	2
ZnS (mp-554713)	0.0035	0.001	2
ZnS (mp-554889)	0.0019	0.001	2
ZnS (mp-555628)	0.0034	0.001	2
C (mp-611448)	0.0218	0.143	1
C (mp-616440)	0.0275	0.141	1
C (mp-569517)	0.0269	0.145	1
C (mp-569567)	0.0210	0.144	1
Ge (mp-1091415)	0.0630	0.008	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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 [...]

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 -3.5081 eV
Corrected Energy -45.1150 eV How do we arrive at this value? Uncorrected energy = -42.0970 eV Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV Corrected energy = -45.1150 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

42833
42798
43392

Submitted by

Materials Project

User remarks:

Zinc 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)

material

ZnS

ID:

mp-9946

DOI:

10.17188/1317004

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (S)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)