material

InI3

ID:

mp-567789

DOI:

10.17188/1274044

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

Tags: Diindium iodide

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
-0.508 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
3.90 g/cm3

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

Decomposes To
Stable
Band Gap
2.275 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.000 206.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.001 125.1
CdTe (mp-406) <1 1 0> <1 0 1> 0.001 125.1
GaN (mp-804) <1 0 1> <1 1 0> 0.002 153.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.003 250.2
Ni (mp-23) <1 1 0> <1 0 -1> 0.003 277.0
GaN (mp-804) <1 1 0> <0 0 1> 0.004 206.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.004 254.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.005 137.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.005 206.0
Al (mp-134) <1 1 0> <1 0 1> 0.005 250.2
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.007 277.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.007 137.3
SiO2 (mp-6930) <1 0 1> <1 0 -1> 0.007 277.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.008 274.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.009 125.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.009 257.6
Cu (mp-30) <1 0 0> <1 0 0> 0.010 171.7
GaSe (mp-1943) <0 0 1> <1 0 1> 0.010 125.1
MgO (mp-1265) <1 1 0> <1 0 -1> 0.010 277.0
TiO2 (mp-390) <1 1 0> <1 0 0> 0.011 257.6
MgF2 (mp-1249) <1 0 1> <1 1 -1> 0.011 157.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.012 85.9
Au (mp-81) <1 1 0> <1 0 -1> 0.012 277.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 171.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.014 206.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.014 85.9
TePb (mp-19717) <1 1 0> <1 0 1> 0.016 125.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.016 257.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.018 206.0
Mg (mp-153) <1 0 1> <1 0 0> 0.019 171.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.019 274.6
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.022 277.0
Fe2O3 (mp-24972) <1 0 0> <1 0 -1> 0.024 277.0
C (mp-66) <1 0 0> <0 0 1> 0.024 206.0
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.026 250.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 274.6
CdS (mp-672) <1 0 0> <1 0 0> 0.028 85.9
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.030 250.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.031 206.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.032 85.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.034 85.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.040 68.7
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.041 206.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.045 68.7
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.046 250.2
Si (mp-149) <1 1 1> <1 0 1> 0.047 250.2
DyScO3 (mp-31120) <1 0 1> <1 0 -1> 0.050 277.0
CsI (mp-614603) <1 1 0> <1 0 1> 0.058 250.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 0 0 0
1 2 1 0 0 0
1 1 4 0 1 0
0 0 0 1 0 -0
0 0 1 0 0 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
541.7 -50.1 -774 0 3329.7 0
-50.1 871.3 -848.6 0 3704 0
-774 -848.6 4215.2 0 -18584.7 0
0 0 0 1457.2 0 56.1
3329.7 3704 -18584.7 0 88561.6 0
0 0 0 56.1 0 957.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
74.21
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: In_d I
Final Energy/Atom
-2.3276 eV
Corrected Energy
-37.2421 eV
-37.2421 eV = -37.2421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23136

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)