material

InCl

ID:

mp-571636

DOI:

10.17188/1276366


Tags: Indium(I) chloride - HT

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
-1.124 eV

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

Energy Above Hull / Atom
0.002 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
4.00 g/cm3

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

Decomposes To
InCl
Band Gap
1.402 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
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]
CdTe (mp-406) <1 0 0> <0 1 1> 0.001 175.3
Ag (mp-124) <1 1 0> <0 0 1> 0.001 219.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.002 219.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.002 226.1
InSb (mp-20012) <1 0 0> <0 1 1> 0.002 175.3
CdSe (mp-2691) <1 1 1> <0 1 0> 0.003 200.5
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.004 175.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.004 164.6
GaSb (mp-1156) <1 1 1> <0 1 0> 0.004 200.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.006 200.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.006 200.5
Au (mp-81) <1 1 0> <0 0 1> 0.007 219.5
PbSe (mp-2201) <1 1 1> <0 1 0> 0.008 200.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.008 226.1
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.009 315.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.010 315.1
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.011 236.4
Mg (mp-153) <0 0 1> <1 1 1> 0.012 243.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.013 274.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.014 315.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.015 54.9
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.015 200.5
InP (mp-20351) <1 0 0> <0 1 1> 0.017 175.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.017 236.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.018 274.4
InAs (mp-20305) <1 1 1> <0 1 0> 0.018 200.5
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.019 280.6
CdS (mp-672) <0 0 1> <0 0 1> 0.020 274.4
CdS (mp-672) <1 0 1> <0 1 0> 0.022 260.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.023 78.8
SiC (mp-8062) <1 0 0> <0 1 1> 0.024 58.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.024 157.6
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.026 240.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.026 226.1
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.026 239.9
TePb (mp-19717) <1 0 0> <0 1 1> 0.027 175.3
Te2W (mp-22693) <0 0 1> <1 0 1> 0.028 157.6
Mg (mp-153) <1 0 0> <1 0 1> 0.029 236.4
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.030 340.8
C (mp-48) <0 0 1> <1 0 0> 0.031 169.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.031 274.4
C (mp-48) <1 1 0> <1 1 0> 0.031 299.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.033 80.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.034 160.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.034 109.8
C (mp-66) <1 1 1> <0 0 1> 0.035 109.8
LiF (mp-1138) <1 1 1> <0 1 0> 0.035 320.7
Cu (mp-30) <1 1 0> <0 1 0> 0.035 260.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.036 329.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.036 315.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 6 14 0 0 0
6 12 3 0 0 0
14 3 22 0 0 0
0 0 0 1 0 0
0 0 0 0 12 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
85.2 -25 -51.8 0 0 0
-25 93.7 2.1 0 0 0
-51.8 2.1 79.9 0 0 0
0 0 0 671 0 0
0 0 0 0 83.7 0
0 0 0 0 0 139.4
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
3.67
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.22149 0.00000
0.00000 0.00000 0.00000 0.02936 0.00000 0.00000
0.54871 0.13674 1.26802 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.26802 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
96
U Values
--
Pseudopotentials
VASP PAW: In_d Cl
Final Energy/Atom
-3.1120 eV
Corrected Energy
-12.4481 eV
-12.4481 eV = -12.4481 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2432

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)