material

InCl

ID:

mp-571555

DOI:

10.17188/1276320


Tags: High pressure experimental phase Indium(I) chloride

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
-1.123 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
4.02 g/cm3

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

Decomposes To
InCl
Band Gap
2.200 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

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%)

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> 0.001 175.5
InSb (mp-20012) <1 0 0> <0 1 1> 0.001 175.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.002 164.9
Ag (mp-124) <1 1 0> <0 0 1> 0.002 219.9
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.002 175.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.003 219.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.004 279.7
Au (mp-81) <1 1 0> <0 0 1> 0.005 219.9
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.007 235.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.008 314.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 274.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.008 314.4
Ni (mp-23) <1 0 0> <0 1 1> 0.009 292.4
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.011 199.8
InP (mp-20351) <1 0 0> <0 1 1> 0.011 175.5
CdS (mp-672) <0 0 1> <0 0 1> 0.011 274.9
CdSe (mp-2691) <1 1 1> <0 1 0> 0.011 199.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.012 199.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.012 274.9
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.013 79.9
Mg (mp-153) <1 0 1> <0 1 0> 0.013 319.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.014 314.4
GaSb (mp-1156) <1 1 1> <0 1 0> 0.016 199.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.017 235.8
GaTe (mp-542812) <0 0 1> <1 0 0> 0.017 224.7
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.017 78.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.018 157.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.019 55.0
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.020 199.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.020 199.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.022 157.2
PbSe (mp-2201) <1 1 1> <0 1 0> 0.023 199.8
CdS (mp-672) <1 0 1> <0 1 0> 0.024 259.7
LiF (mp-1138) <1 1 1> <0 1 0> 0.026 319.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.027 224.7
SiC (mp-8062) <1 0 0> <0 1 1> 0.027 58.5
Bi2Te3 (mp-34202) <1 0 0> <0 1 0> 0.027 139.8
Cu (mp-30) <1 1 0> <0 1 0> 0.028 259.7
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.028 239.7
Mg (mp-153) <1 0 0> <1 0 1> 0.028 235.8
Au (mp-81) <1 0 0> <1 0 1> 0.029 157.2
TePb (mp-19717) <1 0 0> <0 1 1> 0.030 175.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.031 178.9
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.033 159.8
GaSe (mp-1943) <1 0 1> <1 0 0> 0.035 280.9
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.035 292.4
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.036 274.9
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.036 159.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.036 314.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.037 219.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 5 15 0 0 0
5 10 2 0 0 0
15 2 19 0 0 0
0 0 0 2 0 0
0 0 0 0 11 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
112 -38.4 -83.3 0 0 0
-38.4 111.9 15.8 0 0 0
-83.3 15.8 116.1 0 0 0
0 0 0 516.3 0 0
0 0 0 0 87.7 0
0 0 0 0 0 137.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
3.44
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlSbSe2 (mp-567318) 0.5989 0.000 3
InI (mp-23202) 0.4413 0.000 2
SnS (mp-559676) 0.4539 0.017 2
TlBr (mp-568949) 0.4841 0.023 2
InBr (mp-22870) 0.2393 0.000 2
InCl (mp-571636) 0.1647 0.002 2
Ba (mp-1096835) 0.6738 0.272 1
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
-3.1122 eV
Corrected Energy
-12.4489 eV
-12.4489 eV = -12.4489 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2431
  • 425449
  • 2430
Submitted by
User remarks:
  • Indium(I) chloride - HT
  • High pressure experimental phase

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)