material

ZnS

ID:

mp-554405

DOI:

10.17188/1267888


Tags: Zinc sulfide Wurtzite 15R

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
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
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
2.072 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 ↑ ↓

  • 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]
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> 0.000 51.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 205.6
BN (mp-984) <1 0 1> <0 0 1> 0.009 141.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 38.5
Au (mp-81) <1 1 1> <0 0 1> 0.015 89.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 38.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.018 102.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.019 321.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.022 308.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.025 308.4
InP (mp-20351) <1 1 1> <0 0 1> 0.026 244.1
GaN (mp-804) <0 0 1> <0 0 1> 0.027 115.6
BN (mp-984) <0 0 1> <0 0 1> 0.028 38.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.029 51.4
Cu (mp-30) <1 1 1> <0 0 1> 0.029 89.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.032 167.0
Si (mp-149) <1 1 1> <0 0 1> 0.033 51.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 115.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.042 115.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.043 321.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.043 269.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.049 321.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.052 321.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.058 89.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.065 308.4
GaSe (mp-1943) <1 0 0> <0 0 1> 0.074 205.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.080 334.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.086 321.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.087 269.8
Mg (mp-153) <0 0 1> <0 0 1> 0.091 115.6
AlN (mp-661) <1 0 0> <0 0 1> 0.092 346.9
Ni (mp-23) <1 1 0> <0 0 1> 0.093 346.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.105 334.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.116 102.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.119 308.4
C (mp-48) <1 1 0> <0 0 1> 0.120 269.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.127 141.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.129 205.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.130 308.4
C (mp-66) <1 1 1> <0 0 1> 0.131 89.9
Ge (mp-32) <1 0 0> <0 0 1> 0.144 269.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.146 89.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.150 308.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.150 89.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.156 244.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.158 308.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.166 12.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.174 141.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 52 38 2 0 0
52 116 38 -2 0 0
38 38 134 0 0 0
2 -2 0 28 0 0
0 0 0 0 28 2
0 0 0 0 2 32
Compliance Tensor Sij (10-12Pa-1)
11.2 -4.4 -2 -1.3 0 0
-4.4 11.2 -2 1.3 0 0
-2 -2 8.6 0 0 0
-1.3 1.3 0 36.1 0 0
0 0 0 0 36.1 -2.6
0 0 0 0 -2.6 31.2
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
0.21
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.86 0.00 0.00
0.00 5.86 0.00
0.00 0.00 5.88
Dielectric Tensor εij (total)
9.06 0.00 0.05
0.00 9.06 0.03
0.05 0.03 9.46
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.87
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
28
U Values
--
Pseudopotentials
VASP PAW: Zn S
Final Energy/Atom
-3.5061 eV
Corrected Energy
-38.3783 eV
-38.3783 eV = -35.0610 eV (uncorrected energy) - 3.3173 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76955

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)