material

LiI

ID:

mp-22899

DOI:

10.17188/1199064


Tags: High pressure experimental phase Lithium iodide Lithium iodide - alpha

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
-1.199 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.036 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
4.06 g/cm3

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

Decomposes To
LiI
Band Gap
4.231 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
ZnO (mp-2133) <1 0 1> <1 0 0> 0.000 217.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 326.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 36.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 51.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 72.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 72.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.002 102.7
GaN (mp-804) <0 0 1> <1 1 1> 0.002 62.9
C (mp-66) <1 1 0> <1 1 0> 0.002 308.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 290.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.007 251.6
C (mp-48) <0 0 1> <1 1 1> 0.008 62.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.009 154.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 145.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 205.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.010 251.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 145.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 51.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.012 290.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.012 62.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.012 290.5
Cu (mp-30) <1 1 0> <1 1 0> 0.019 205.4
Ni (mp-23) <1 0 0> <1 1 0> 0.022 256.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 308.1
Al (mp-134) <1 0 0> <1 0 0> 0.025 145.2
Al (mp-134) <1 1 0> <1 1 0> 0.025 205.4
Al (mp-134) <1 1 1> <1 1 1> 0.026 251.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.026 217.9
Ag (mp-124) <1 0 0> <1 0 0> 0.036 290.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.037 154.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.041 254.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.041 314.4
Ni (mp-23) <1 1 0> <1 1 0> 0.060 51.3
Ni (mp-23) <1 1 1> <1 1 1> 0.061 62.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.070 326.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.080 254.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.083 363.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.084 290.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.093 154.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.098 290.5
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.101 314.4
C (mp-66) <1 0 0> <1 0 0> 0.105 326.8
Mg (mp-153) <1 0 0> <1 0 0> 0.106 181.5
InP (mp-20351) <1 0 0> <1 0 0> 0.108 36.3
InP (mp-20351) <1 1 0> <1 1 0> 0.111 51.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.112 290.5
InP (mp-20351) <1 1 1> <1 1 1> 0.112 62.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.113 181.5
C (mp-48) <1 1 0> <1 0 0> 0.114 326.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 13 13 0 0 0
13 36 13 0 0 0
13 13 36 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
34.7 -9.3 -9.3 0 0 0
-9.3 34.7 -9.3 0 0 0
-9.3 -9.3 34.7 0 0 0
0 0 0 70.7 0 0
0 0 0 0 70.7 0
0 0 0 0 0 70.7
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.913 27.314 1.107 6.558
pack_evans_james -2.913 27.316 0.123 3.521
vinet -2.913 27.296 1.128 5.403
tait -2.913 27.294 0.124 5.672
birch_euler -2.913 27.311 0.139 0.534
pourier_tarantola -2.913 27.288 0.021 2.590
birch_lagrange -2.915 27.297 0.080 6.237
murnaghan -2.912 27.346 0.120 3.373
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
EuP (mp-20300) 0.0000 0.000 2
CrH (mp-24287) 0.0000 0.000 2
PtO (mp-11540) 0.0000 0.938 2
NpSb (mp-20969) 0.0000 0.000 2
NpO (mp-6927) 0.0000 0.165 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 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
-2.9128 eV
Corrected Energy
-5.8257 eV
-5.8257 eV = -5.8257 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27983
  • 53820
  • 414244
  • 44275
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium 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)