material

Zn(InS2)2

ID:

mp-22253

DOI:

10.17188/1197464


Tags: Diindium 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
-0.952 eV

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

Energy Above Hull / Atom
0.057 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
4.16 g/cm3

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

Decomposes To
ZnS + In2S3
Band Gap
0.115 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
P3m1 [156]
Hall
P 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%)

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 253.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 213.3
Ge (mp-32) <1 1 1> <0 0 1> 0.010 173.3
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.011 205.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.016 258.2
AlN (mp-661) <0 0 1> <0 0 1> 0.022 160.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 93.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.025 213.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.031 257.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.031 280.0
CdS (mp-672) <1 0 0> <1 1 0> 0.032 86.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.033 213.3
CdS (mp-672) <1 1 0> <0 0 1> 0.034 346.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.037 213.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.038 93.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.039 173.3
Au (mp-81) <1 0 0> <0 0 1> 0.039 280.0
C (mp-48) <1 1 0> <1 0 0> 0.042 99.4
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.044 205.8
Ni (mp-23) <1 1 1> <0 0 1> 0.048 253.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.052 240.0
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.053 261.3
Mg (mp-153) <1 0 1> <1 0 0> 0.058 149.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.067 173.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.068 280.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.071 53.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.074 154.3
CdS (mp-672) <1 0 1> <1 1 1> 0.076 261.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.079 360.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.080 93.3
Ag (mp-124) <1 0 0> <0 0 1> 0.082 280.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.083 160.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.086 347.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.090 258.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.095 257.2
Ni (mp-23) <1 1 0> <1 0 0> 0.098 298.1
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.100 257.2
InP (mp-20351) <1 1 0> <0 0 1> 0.102 200.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.103 240.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.103 106.7
LaF3 (mp-905) <1 0 1> <0 0 1> 0.103 213.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.105 253.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.107 213.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.109 333.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 160.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.114 120.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.119 53.3
InP (mp-20351) <1 0 0> <0 0 1> 0.121 280.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.122 160.0
Si (mp-149) <1 1 0> <0 0 1> 0.126 213.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 38 16 2 0 0
38 97 16 -2 -0 0
16 16 31 0 0 0
2 -2 0 7 0 -0
0 -0 0 0 7 2
0 0 0 -0 2 29
Compliance Tensor Sij (10-12Pa-1)
12.9 -4.4 -4.5 -4.7 0 0
-4.4 12.9 -4.5 4.7 0 0
-4.5 -4.5 37.1 0 0 0
-4.7 4.7 0 144 0 0
0 0 0 0 144 -9.4
0 0 0 0 -9.4 34.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
3.52
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.11235 0.12180
0.12180 -0.12180 0.00000 0.11235 0.00000 0.00000
0.28685 0.28685 1.12355 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.12355 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: S Zn In_d
Final Energy/Atom
-3.8915 eV
Corrected Energy
-29.8941 eV
-29.8941 eV = -27.2403 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44637

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)