material

ZnS
ID:

mp-13456
DOI:

10.17188/1189601

Tags: Zinc sulfide

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
0.002 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
2.042 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

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
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 205.7
BN (mp-984) <1 0 1> <0 0 1> 0.012 141.4
Au (mp-81) <1 1 1> <0 0 1> 0.012 90.0
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> 0.018 38.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.019 102.8
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> 0.024 308.5
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
CdTe (mp-406) <1 0 0> <0 0 1> 0.027 308.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.028 167.1
Si (mp-149) <1 1 1> <0 0 1> 0.029 51.4
BN (mp-984) <0 0 1> <0 0 1> 0.033 38.6
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> 0.047 115.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.047 115.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.048 321.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.048 321.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.057 90.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.070 308.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.077 334.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.081 205.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.089 321.4
Ni (mp-23) <1 1 0> <0 0 1> 0.094 347.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.095 270.0
AlN (mp-661) <1 0 0> <0 0 1> 0.098 347.1
Mg (mp-153) <0 0 1> <0 0 1> 0.100 115.7
ZnO (mp-2133) <1 1 0> <0 0 1> 0.111 334.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.118 308.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.125 102.8
C (mp-48) <1 1 0> <0 0 1> 0.129 270.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.129 308.5
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.132 205.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.137 141.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.138 90.0
C (mp-66) <1 1 1> <0 0 1> 0.141 90.0
Ge (mp-32) <1 0 0> <0 0 1> 0.155 270.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.157 308.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.160 308.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.161 90.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.167 244.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.170 141.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.177 12.9
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 2 0 0
51 118 39 -2 -0 0
39 39 132 0 -0 0
2 -2 0 28 0 -0
0 -0 -0 0 28 2
0 0 0 -0 2 33
Compliance Tensor Sij (10-12Pa-1)
11 -4.2 -2 -1.2 0 0
-4.2 11 -2 1.2 0 0
-2 -2 8.8 0 0 0
-1.2 1.2 0 35.4 0 0
0 0 0 0 35.4 -2.5
0 0 0 0 -2.5 30.3
Shear Modulus GV
34 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.91 -0.00 -0.00
-0.00 5.91 -0.00
-0.00 -0.00 5.88
Dielectric Tensor εij (total)
9.22 0.00 0.02
0.00 9.22 0.01
0.02 0.01 9.36
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.90
Polycrystalline dielectric constant εpoly
(total)
9.27
Refractive Index n
2.43
Potentially ferroelectric?
False

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoSi(CuS2)2 (mp-11769) 0.0959 0.074 4
MnAg2GeTe4 (mp-1025568) 0.1146 0.007 4
FeSi(CuSe2)2 (mp-1025510) 0.0964 0.055 4
FeCu2GeS4 (mp-22053) 0.0983 0.041 4
CoCu2GeS4 (mp-6498) 0.0952 0.061 4
ZnS (mp-554004) 0.0041 0.001 2
ZnS (mp-18377) 0.0040 0.012 2
ZnS (mp-556775) 0.0025 0.001 2
SiC (mp-567551) 0.0052 0.000 2
SiC (mp-568656) 0.0053 0.000 2
BeSiN2 (mp-15704) 0.0866 0.001 3
InAgTe2 (mp-22386) 0.0887 0.000 3
ZnGeP2 (mp-4524) 0.0888 0.000 3
GaCuSe2 (mp-4840) 0.0882 0.000 3
FeCuS2 (mp-640073) 0.0882 0.111 3
C (mp-611426) 0.0151 0.145 1
C (mp-569567) 0.0141 0.174 1
C (mp-616440) 0.0183 0.141 1
C (mp-569517) 0.0101 0.145 1
C (mp-611448) 0.0128 0.142 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S Zn
Final Energy/Atom
-3.5073 eV
Corrected Energy
-38.3903 eV
-38.3903 eV = -35.0730 eV (uncorrected energy) - 3.3173 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 37375
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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)