material

Zn3(InS3)2

ID:

mp-637614

DOI:

10.17188/1279710


Tags: Indium zinc sulfide (2/3/6) Zinc hexathiodiindate

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
-0.987 eV

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

Energy Above Hull / Atom
0.070 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
4.14 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
0.000 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 171.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 171.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 52.9
C (mp-48) <1 0 0> <0 0 1> 0.005 211.4
Ge (mp-32) <1 1 1> <0 0 1> 0.010 171.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.013 211.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.015 251.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 158.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.021 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 158.6
Ag (mp-124) <1 0 0> <0 0 1> 0.023 277.5
Au (mp-81) <1 0 0> <0 0 1> 0.027 277.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.029 211.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.031 330.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.034 211.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.049 211.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.057 277.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.065 92.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.070 237.9
Al (mp-134) <1 1 0> <1 1 0> 0.072 254.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.075 211.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.083 211.4
Si (mp-149) <1 1 0> <0 0 1> 0.084 211.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.088 254.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.092 293.5
C (mp-48) <1 0 1> <1 0 0> 0.096 220.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.100 356.8
Au (mp-81) <1 1 0> <0 0 1> 0.105 198.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.107 158.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.119 330.4
AlN (mp-661) <0 0 1> <0 0 1> 0.121 158.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.121 293.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.124 220.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.124 92.5
CdS (mp-672) <1 1 0> <0 0 1> 0.134 343.6
AlN (mp-661) <1 1 1> <1 0 1> 0.146 223.7
BN (mp-984) <1 1 1> <0 0 1> 0.147 171.8
Ag (mp-124) <1 1 0> <0 0 1> 0.150 198.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.155 92.5
InP (mp-20351) <1 1 0> <0 0 1> 0.168 198.2
C (mp-66) <1 1 0> <0 0 1> 0.172 356.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.175 290.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.185 317.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.186 211.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.189 145.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.190 251.1
Si (mp-149) <1 1 1> <0 0 1> 0.197 52.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.198 330.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.199 171.8
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.205 223.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 41 32 -2 -0 0
41 99 32 2 0 0
32 32 78 0 0 0
-2 2 0 13 0 0
-0 0 0 0 13 -2
0 0 0 0 -2 29
Compliance Tensor Sij (10-12Pa-1)
13.2 -4.4 -3.5 2.2 0 0
-4.4 13.2 -3.5 -2.2 0 0
-3.5 -3.5 15.7 0 0 0
2.2 -2.2 0 80.1 0 0
0 0 0 0 80.1 4.4
0 0 0 0 4.4 35.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn In_d S
Final Energy/Atom
-3.7185 eV
Corrected Energy
-44.8844 eV
-44.8844 eV = -40.9036 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 655835
  • 68645

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)