material

ZnS

ID:

mp-555280

DOI:

10.17188/1268727


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
Non-magnetic
Formation Energy / Atom
-1.129 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 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
3.99 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
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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 51.5
Au (mp-81) <1 1 1> <0 0 1> 0.003 90.2
Ag (mp-124) <1 1 1> <0 0 1> 0.004 90.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.004 116.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.006 322.1
InP (mp-20351) <1 1 1> <0 0 1> 0.009 244.8
GaN (mp-804) <0 0 1> <0 0 1> 0.010 116.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.011 51.5
Cu (mp-30) <1 1 1> <0 0 1> 0.011 90.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 167.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.013 206.2
Si (mp-149) <1 1 1> <0 0 1> 0.014 51.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.024 103.1
BN (mp-984) <1 0 1> <0 0 1> 0.024 141.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.028 270.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.030 309.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.032 322.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 38.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 38.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.035 322.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.036 309.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.047 90.2
BN (mp-984) <0 0 1> <0 0 1> 0.054 38.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.062 335.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 116.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 116.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.074 322.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.081 309.2
Ni (mp-23) <1 1 0> <0 0 1> 0.086 347.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.092 322.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.100 309.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.100 90.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.108 309.2
AlN (mp-661) <1 0 0> <0 0 1> 0.109 347.9
GaSe (mp-1943) <1 0 0> <0 0 1> 0.111 206.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.121 335.0
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.123 206.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.125 270.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.131 322.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.134 309.2
Mg (mp-153) <0 0 1> <0 0 1> 0.135 116.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.140 141.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.142 206.2
Si (mp-149) <1 0 0> <0 0 1> 0.150 206.2
C (mp-48) <1 1 0> <0 0 1> 0.156 270.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.160 103.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.166 141.7
C (mp-66) <1 1 1> <0 0 1> 0.182 90.2
Ag (mp-124) <1 1 0> <0 0 1> 0.185 193.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.185 309.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 51 39 -4 -0 0
51 117 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 33
Compliance Tensor Sij (10-12Pa-1)
11.2 -4.4 -2 2.2 0 0
-4.4 11.2 -2 -2.2 0 0
-2 -2 8.7 0 0 0
2.2 -2.2 0 35.9 0 0
0 0 0 0 35.9 4.3
0 0 0 0 4.3 31.2
Shear Modulus GV
34 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
0.24
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zn S
Final Energy/Atom
-3.4972 eV
Corrected Energy
-45.9473 eV
-45.9473 eV = -41.9666 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15737

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)