material

Zn(InS2)2

ID:

mp-541937

DOI:

10.17188/1266324


Tags: Diindium zinc sulfide - (III)a Zinc indium sulfide (1/2/4) Diindium tetrathiozincate Zinc diindium sulfide Indium zinc sulfide (2/1/4)

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
NM
Formation Energy / Atom
-0.846 eV

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

Energy Above Hull / Atom
0.062 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
4.17 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Zn(InS2)2
Band Gap
0.136 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

Electronic Structure

Topological data for ICSD ID 15636 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

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:
  • 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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 253.6
Al (mp-134) <1 1 1> <0 0 1> 0.003 253.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.012 213.6
AlN (mp-661) <0 0 1> <0 0 1> 0.014 160.2
Ge (mp-32) <1 1 1> <0 0 1> 0.015 173.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.016 93.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.024 280.3
CdS (mp-672) <1 1 0> <0 0 1> 0.026 347.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.027 213.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.027 93.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.031 213.6
Ni (mp-23) <1 1 1> <0 0 1> 0.035 253.6
C (mp-48) <1 0 0> <0 0 1> 0.038 213.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.043 213.6
Au (mp-81) <1 0 0> <0 0 1> 0.045 280.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.049 173.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.054 240.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.063 93.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.074 280.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.079 173.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.079 360.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.080 160.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.083 106.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.083 53.4
Ag (mp-124) <1 0 0> <0 0 1> 0.092 280.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.093 120.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.095 213.6
C (mp-66) <1 1 0> <0 0 1> 0.097 360.4
InP (mp-20351) <1 1 0> <0 0 1> 0.097 200.2
InP (mp-20351) <1 0 0> <0 0 1> 0.101 280.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.110 240.3
Te2W (mp-22693) <0 1 1> <0 0 1> 0.113 173.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.114 213.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.116 213.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.119 253.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.122 333.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.128 160.2
Si (mp-149) <1 1 0> <0 0 1> 0.130 213.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.134 213.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.134 53.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.135 333.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.137 160.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.149 213.6
AlN (mp-661) <1 0 1> <0 0 1> 0.151 360.4
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.181 280.3
C (mp-48) <0 0 1> <0 0 1> 0.201 160.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.208 320.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.216 320.4
Si (mp-149) <1 0 0> <0 0 1> 0.217 213.6
Au (mp-81) <1 1 0> <0 0 1> 0.223 200.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 37 13 -3 0 0
37 94 13 3 0 0
13 13 29 0 0 0
-3 3 0 9 0 0
0 0 0 0 9 -3
0 0 0 0 -3 28
Compliance Tensor Sij (10-12Pa-1)
13.4 -5 -3.9 6.3 0 0
-5 13.4 -3.9 -6.3 0 0
-3.9 -3.9 37.6 0 0 0
6.3 -6.3 0 118.2 0 0
0 0 0 0 118.2 12.6
0 0 0 0 12.6 36.8
Shear Modulus GV
19 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
2.76
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.10647 0.00333
0.00333 -0.00333 0.00000 0.10646 0.00000 0.00000
0.29904 0.29904 1.14910 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.22445 C/m2
Crystallographic Direction vmax
0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
25.71 -0.00 -0.00
-0.00 25.71 0.00
-0.00 0.00 7.96
Dielectric Tensor εij (total)
31.53 -0.00 -0.00
-0.00 31.53 0.00
-0.00 0.00 12.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.79
Polycrystalline dielectric constant εpoly
(total)
25.12
Refractive Index n
4.45
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn(InS2)2 (mp-22253) 0.0613 0.059 3
Zn(InS2)2 (mp-560262) 0.0172 0.059 3
Mn(InSe2)2 (mp-1078140) 0.3106 0.032 3
Zn(GaS2)2 (mp-1094011) 0.3564 0.156 3
Zn(InS2)2 (mp-616900) 0.0536 0.070 3
Li2Ti6Zn3O16 (mp-759849) 0.5429 0.000 4
Li2Mg3Ti6O16 (mp-758770) 0.5571 0.015 4
LiFeOF2 (mp-781596) 0.5238 0.076 4
LiVOF2 (mp-765336) 0.4764 0.057 4
Li2Zn3(Ge3O8)2 (mp-772981) 0.5545 0.000 4
Fe21O32 (mp-698578) 0.5821 0.195 2
Mn2O3 (mp-779818) 0.5646 0.079 2
Fe43O64 (mp-705779) 0.5934 0.116 2
Al2O3 (mp-7048) 0.5298 0.009 2
Ga2O3 (mp-886) 0.5145 0.000 2
Li4Nb3Fe3(SbO8)2 (mp-868012) 0.7465 0.067 5
Na2TiZn2SiO7 (mp-13810) 0.6923 0.000 5
Na2TiZn2GeO7 (mp-14065) 0.6568 0.007 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

All the reagents are analytical grade and used without further purifications. Graphene oxide (GO) was synthesized following the Hummers method with a slight modification. For the synthesis of RGO/ZnI [...]
All chemicals with analytic grade were used without further purification. ZnIn2S4/In(OH)3 or ZnmIn2S3+m/In(OH)3 heterojunction was prepared by hydrothermal treatment of the co-precipitation precursor [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Zn(InS2)2.

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 In_d S
Final Energy/Atom
-3.8884 eV
Corrected Energy
-29.2308 eV
Uncorrected energy = -27.2188 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -29.2308 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42667
  • 640407
  • 16974
  • 15636
  • 603024
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User remarks:
  • Diindium zinc sulfide - (III)a

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)