material

InCl3
ID:

mp-862983
DOI:

10.17188/1309795

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-1.426 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
2.65 g/cm3

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

Decomposes To
Stable
Band Gap
3.013 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 80.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.000 161.1
C (mp-66) <1 1 0> <1 1 1> 0.000 197.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 241.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 80.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 241.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 241.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 241.7
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.001 296.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.002 161.1
Au (mp-81) <1 1 0> <1 1 1> 0.002 98.9
CdS (mp-672) <0 0 1> <0 0 1> 0.002 241.7
InP (mp-20351) <1 1 1> <0 0 1> 0.003 241.7
Mg (mp-153) <0 0 1> <1 0 0> 0.005 231.9
Ag (mp-124) <1 1 0> <1 1 1> 0.005 98.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.005 161.1
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.005 161.1
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.005 161.1
InP (mp-20351) <1 1 0> <1 1 1> 0.006 98.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.007 231.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.007 231.9
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.007 296.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.007 161.1
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.008 261.3
Ag (mp-124) <1 1 1> <1 1 1> 0.008 296.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.009 261.3
AlN (mp-661) <1 1 0> <1 1 1> 0.009 296.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.010 298.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.011 229.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.012 241.7
Al (mp-134) <1 1 1> <1 0 0> 0.012 165.6
Ag (mp-124) <1 0 0> <1 1 0> 0.012 286.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.013 231.9
Ni (mp-23) <1 1 1> <1 0 0> 0.014 165.6
Al (mp-134) <1 0 0> <1 1 0> 0.014 286.9
Au (mp-81) <1 1 1> <1 1 1> 0.015 296.7
CdS (mp-672) <1 0 0> <1 0 0> 0.015 198.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.016 364.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.016 165.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.016 331.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.016 286.9
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.017 296.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.019 286.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.020 286.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.020 165.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.021 331.2
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.022 286.9
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.025 296.7
TiO2 (mp-390) <1 1 1> <1 0 1> 0.025 261.3
Ge (mp-32) <1 1 1> <0 0 1> 0.026 241.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 1 1 0 0 0
1 1 81 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1180 -685.6 -7.2 0 0 0
-685.6 1180 -7.2 0 0 0
-7.2 -7.2 12.5 0 0 0
0 0 0 2645.6 0 0
0 0 0 0 2645.6 0
0 0 0 0 0 3731.2
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
77.23
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.25 -0.00 -0.00
-0.00 2.25 -0.00
-0.00 -0.00 3.33
Dielectric Tensor εij (total)
2.66 -0.00 -0.00
-0.00 2.66 -0.00
-0.00 -0.00 7.14
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.61
Polycrystalline dielectric constant εpoly
(total)
4.16
Refractive Index n
1.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmBr3 (mp-862986) 0.0935 0.000 2
YBr3 (mp-865605) 0.0613 0.061 2
DyBr3 (mp-864982) 0.0910 0.000 2
TmBr3 (mp-865301) 0.0705 0.000 2
LuCl3 (mp-865324) 0.0767 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d Cl
Final Energy/Atom
-3.0543 eV
Corrected Energy
-24.4341 eV
-24.4341 eV = -24.4341 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)