material

ZnS

ID:

mp-555763

DOI:

10.17188/1268968


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
2.064 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 ↑ ↓

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 90.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 51.4
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> 0.011 141.4
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> 0.017 38.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 38.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.018 102.8
InP (mp-20351) <1 1 1> <0 0 1> 0.023 244.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.023 308.5
GaN (mp-804) <0 0 1> <0 0 1> 0.024 115.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.026 51.4
Cu (mp-30) <1 1 1> <0 0 1> 0.026 90.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.026 308.5
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> 0.031 38.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.040 269.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.045 115.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.046 115.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.046 321.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.047 321.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.048 321.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.056 90.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.067 308.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.076 334.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.079 205.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.087 321.4
Ni (mp-23) <1 1 0> <0 0 1> 0.091 347.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.091 189.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.092 269.9
AlN (mp-661) <1 0 0> <0 0 1> 0.094 347.1
Mg (mp-153) <0 0 1> <0 0 1> 0.097 115.7
ZnO (mp-2133) <1 1 0> <0 0 1> 0.106 334.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.109 189.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.122 102.8
C (mp-48) <1 1 0> <0 0 1> 0.124 269.9
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.128 205.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.132 141.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.134 218.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.137 90.0
C (mp-66) <1 1 1> <0 0 1> 0.138 90.0
Ge (mp-32) <1 0 0> <0 0 1> 0.151 269.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.153 308.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.154 308.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.157 90.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.163 244.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.168 141.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 51 39 4 0 0
51 116 39 -4 -0 0
39 39 133 0 -0 0
4 -4 0 28 0 -0
0 -0 -0 0 28 4
0 0 0 -0 4 32
Compliance Tensor Sij (10-12Pa-1)
11.3 -4.4 -2 -2.2 0 0
-4.4 11.3 -2 2.2 0 0
-2 -2 8.7 0 0 0
-2.2 2.2 0 36.5 0 0
0 0 0 0 36.5 -4.4
0 0 0 0 -4.4 31.4
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
0.25
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.2057 0.000 3
InAgS2 (mp-21459) 0.2043 0.002 3
LiInSe2 (mp-20310) 0.1867 0.001 3
BeGeN2 (mp-1019550) 0.1973 0.000 3
Cu3AsS4 (mp-3345) 0.1755 0.000 3
Li2ZnSnS4 (mp-555186) 0.2027 0.000 4
ZnCu2GeS4 (mp-6408) 0.2132 0.000 4
CoCu2SiS4 (mp-11769) 0.2133 0.074 4
LiIn2CuSe4 (mp-1079491) 0.2121 0.005 4
ZnCu2SnS4 (mp-1079541) 0.2157 0.000 4
ZnS (mp-556005) 0.0589 0.001 2
ZnS (mp-543011) 0.0499 0.012 2
ZnS (mp-554405) 0.0305 0.003 2
ZnS (mp-555410) 0.0588 0.002 2
ZnS (mp-556576) 0.0513 0.013 2
C (mp-611448) 0.1054 0.141 1
C (mp-569517) 0.0969 0.144 1
C (mp-569567) 0.1110 0.173 1
C (mp-611426) 0.0785 0.144 1
Ge (mp-1091415) 0.0708 0.022 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

ZnSO4 and thiourea (NH2CSNH2, 99.9%) were purchased from Aladdin, Shanghai. All chemicals were commercially available and used without further treatment. [...]
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
-3.5064 eV
Corrected Energy
-23.0288 eV
-23.0288 eV = -21.0385 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)