material

InS

ID:

mp-19795

DOI:

10.17188/1194993

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Indium(II) sulfide Indium sulfide Indium sulfide (1/1)

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
-0.843 eV

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

Energy Above Hull / Atom
0.000 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
4.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.351 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.000 230.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.002 230.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.003 230.5
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.003 200.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.006 205.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.007 219.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.009 268.9
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.011 249.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.011 230.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 268.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.013 307.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.016 153.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.018 326.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.023 205.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.024 109.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.025 205.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.026 230.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.027 288.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.027 66.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.027 66.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.027 66.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.032 230.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.032 153.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.034 46.8
CdS (mp-672) <1 0 1> <0 0 1> 0.035 230.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.035 307.3
C (mp-48) <0 0 1> <1 1 0> 0.038 200.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.043 326.5
BN (mp-984) <1 1 0> <0 0 1> 0.048 230.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.048 96.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.050 66.7
PbSe (mp-2201) <1 1 0> <0 0 1> 0.054 268.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.056 96.0
BN (mp-984) <1 0 0> <1 0 1> 0.057 273.9
Mg (mp-153) <1 1 1> <0 0 1> 0.061 211.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.067 266.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.069 326.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.071 205.2
C (mp-48) <1 1 1> <0 1 0> 0.071 170.8
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 0.071 134.4
MgO (mp-1265) <1 1 0> <1 1 1> 0.071 208.3
Cu (mp-30) <1 0 0> <0 0 1> 0.072 211.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.075 192.1
Al (mp-134) <1 0 0> <0 0 1> 0.077 96.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.077 256.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.077 326.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.081 192.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.081 273.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.081 249.7
AlN (mp-661) <0 0 1> <0 0 1> 0.081 249.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 23 10 0 0 0
23 92 6 0 0 0
10 6 62 0 0 0
0 0 0 15 0 0
0 0 0 0 13 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
138.1 -32.4 -19.1 0 0 0
-32.4 18.5 3.4 0 0 0
-19.1 3.4 18.8 0 0 0
0 0 0 66.8 0 0
0 0 0 0 74.2 0
0 0 0 0 0 41.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
5.37
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.85 -0.00 0.00
0.00 7.50 -0.00
0.00 -0.00 10.98
Dielectric Tensor εij (total)
13.69 -0.00 0.00
0.00 13.45 -0.03
0.00 -0.03 18.35
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.77
Polycrystalline dielectric constant εpoly
(total)
15.16
Refractive Index n
2.96
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: S In_d
Final Energy/Atom
-3.9360 eV
Corrected Energy
-34.1417 eV
-34.1417 eV = -31.4879 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81339
  • 660105
  • 81338
  • 15931
  • 81340
  • 81341
  • 81342

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)