material

LiI

ID:

mp-570935

DOI:

10.17188/1272606


Tags: Lithium iodide - beta

Material Details

Final Magnetic Moment
-0.001 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
-1.235 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 ↑ ↓

  • 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 -0.06797 0.00000
0.00000 0.00000 0.00000 -0.06797 0.00000 0.00000
-0.08289 -0.08289 0.17284 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.17284 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
40
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

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)