material

LiI

ID:

mp-570935

DOI:

10.17188/1272606


Tags: High pressure experimental phase Lithium iodide - beta

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
-1.236 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
3.32 g/cm3

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

Decomposes To
Stable
Band Gap
4.382 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.000 176.1
CdS (mp-672) <1 0 0> <1 0 1> 0.000 115.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 126.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.003 234.8
C (mp-48) <0 0 1> <0 0 1> 0.006 162.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.007 343.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 126.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.009 305.1
Mg (mp-153) <1 0 1> <1 0 0> 0.011 169.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.011 230.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.011 268.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.012 176.1
C (mp-48) <1 1 1> <1 1 0> 0.012 234.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.013 192.0
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.013 268.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.014 117.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.014 144.4
AlN (mp-661) <0 0 1> <0 0 1> 0.014 162.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 162.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.017 234.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.018 305.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 343.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.019 126.4
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.022 234.8
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.022 307.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.023 288.9
InAs (mp-20305) <1 0 0> <1 1 1> 0.023 307.1
Al (mp-134) <1 1 1> <0 0 1> 0.024 343.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.025 345.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.025 339.0
CdSe (mp-2691) <1 0 0> <1 1 1> 0.027 307.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.028 192.0
PbSe (mp-2201) <1 1 1> <1 0 1> 0.031 268.8
GaSb (mp-1156) <1 0 0> <1 1 1> 0.032 307.1
GaSb (mp-1156) <1 1 1> <1 0 1> 0.032 268.8
C (mp-48) <1 1 0> <1 1 0> 0.033 234.8
Ag (mp-124) <1 0 0> <1 0 1> 0.033 345.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.034 245.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 126.4
GaN (mp-804) <1 0 1> <1 0 0> 0.035 169.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 126.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.035 176.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.035 169.5
CdSe (mp-2691) <1 1 1> <1 0 1> 0.035 268.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.035 270.8
GaN (mp-804) <1 1 1> <1 0 0> 0.037 271.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.037 162.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.039 126.4
PbSe (mp-2201) <1 0 0> <1 1 1> 0.041 307.1
Au (mp-81) <1 0 0> <1 0 1> 0.041 345.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 12 11 0 0 0
12 22 11 0 0 0
11 11 24 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
70.5 -29.3 -18.1 0 0 0
-29.3 70.5 -18.1 0 0 0
-18.1 -18.1 57.6 0 0 0
0 0 0 206.7 0 0
0 0 0 0 206.7 0
0 0 0 0 0 199.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 -0.00000 -0.02763 0.00000
0.00000 0.00000 0.00000 -0.02763 -0.00000 0.00000
-0.02763 -0.02763 0.17284 0.00000 -0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.17720 C/m2
Crystallographic Direction vmax
0.00000
0.00752
0.99997

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.14 0.00 0.00
0.00 3.14 0.00
0.00 0.00 3.17
Dielectric Tensor εij (total)
5.01 0.00 0.00
0.00 5.01 -0.00
0.00 -0.00 5.22
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.05
Polycrystalline dielectric constant εpoly
(total)
1.05
Refractive Index n
1.02
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0564 0.000 3
LiInSe2 (mp-20310) 0.1006 0.001 3
MgSnN2 (mp-1029791) 0.1302 0.000 3
ZnSnN2 (mp-1029469) 0.0545 0.000 3
Zn2SbN3 (mp-1029334) 0.1388 0.000 3
LiCo7O7F (mp-764039) 0.2967 0.052 4
Li2ZnSnS4 (mp-555186) 0.1900 0.000 4
ZnGaNO (mp-558481) 0.2793 0.059 4
ZnGa3N3O (mp-555777) 0.3089 0.025 4
ZnCu2GeS4 (mp-6408) 0.3227 0.000 4
LiBr (mp-976280) 0.0041 0.000 2
CdSe (mp-1070) 0.0086 0.001 2
GaN (mp-804) 0.0121 0.000 2
MgTe (mp-1039) 0.0047 0.000 2
YMg (mp-1094902) 0.0075 1.330 2
Ge (mp-1007760) 0.0521 0.020 1
Si (mp-165) 0.0614 0.011 1
C (mp-611426) 0.2429 0.144 1
C (mp-47) 0.0701 0.159 1
Ge (mp-1091415) 0.2535 0.022 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: Li_sv I
Final Energy/Atom
-2.9492 eV
Corrected Energy
-11.7969 eV
-11.7969 eV = -11.7969 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 414242
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium iodide - beta

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)