material

InI

ID:

mp-23202

DOI:

10.17188/1199321


Tags: High pressure experimental phase Indium(I) 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
-0.482 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
1.341 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]
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.005 216.6
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.012 270.4
GaN (mp-804) <0 0 1> <0 1 1> 0.012 135.2
Ag (mp-124) <1 1 0> <0 1 1> 0.016 270.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.016 321.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.018 216.6
PbS (mp-21276) <1 1 0> <0 1 1> 0.018 202.8
LiF (mp-1138) <1 0 0> <0 1 0> 0.019 216.6
LiF (mp-1138) <1 1 1> <0 1 0> 0.019 144.4
CdS (mp-672) <1 0 1> <0 1 0> 0.019 360.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.020 270.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.020 321.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.020 96.3
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.020 120.3
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.021 280.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.021 216.6
BN (mp-984) <0 0 1> <0 1 0> 0.022 168.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.023 216.6
Si (mp-149) <1 0 0> <0 1 0> 0.023 120.3
ZnO (mp-2133) <1 1 0> <0 1 1> 0.023 270.4
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.023 264.7
Mg (mp-153) <1 1 1> <0 1 0> 0.024 120.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.024 120.3
InP (mp-20351) <1 1 0> <0 1 1> 0.030 202.8
Cu (mp-30) <1 1 1> <0 1 0> 0.033 336.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.033 120.3
MgO (mp-1265) <1 1 0> <0 1 1> 0.033 202.8
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.035 312.8
Ni (mp-23) <1 1 0> <1 1 0> 0.037 68.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.037 321.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.041 63.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.042 240.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.042 240.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.043 216.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.043 193.1
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.043 274.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.046 137.5
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.048 120.3
AlN (mp-661) <1 1 1> <0 0 1> 0.053 315.8
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.055 202.8
Au (mp-81) <1 0 0> <1 1 1> 0.058 280.0
NaCl (mp-22862) <1 1 0> <0 1 1> 0.060 135.2
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.063 312.8
Mg (mp-153) <0 0 1> <0 1 0> 0.064 240.6
CdTe (mp-406) <1 0 0> <0 1 0> 0.064 216.6
C (mp-48) <1 0 0> <0 0 1> 0.064 189.5
CdS (mp-672) <1 1 0> <0 1 1> 0.068 202.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.068 315.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.072 216.6
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.072 120.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 5 12 0 0 0
5 24 5 0 0 0
12 5 21 0 0 0
0 0 0 5 0 0
0 0 0 0 15 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
80.3 -5.3 -44.7 0 0 0
-5.3 45.4 -8.9 0 0 0
-44.7 -8.9 76 0 0 0
0 0 0 202.4 0 0
0 0 0 0 65.8 0
0 0 0 0 0 189.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.7436 0.000 3
CeRh (mp-1018353) 0.3639 0.006 2
CeRh (mp-1018117) 0.3775 0.000 2
ThRh (mp-12755) 0.3511 0.000 2
ThIr (mp-12774) 0.3479 0.000 2
InBr (mp-22870) 0.2280 0.000 2
Si (mp-1001113) 0.7173 0.477 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 I
Final Energy/Atom
-2.6039 eV
Corrected Energy
-10.4158 eV
-10.4158 eV = -10.4158 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 55184
  • 55185
  • 55180
  • 55182
  • 38129
  • 65464
  • 55186
  • 55181
  • 55179
  • 55183
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium(I) iodide

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)