material

LiCl
ID:

mp-22905
DOI:

10.17188/1199071

Tags: Lithium chloride

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
NM
Formation Energy / Atom
-2.107 eV

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

Energy Above Hull / Atom
0.020 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
2.06 g/cm3

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

Decomposes To
LiCl
Band Gap
6.395 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

Electronic Structure

Topological data for ICSD ID 26909 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 46.0
Ge (mp-32) <1 0 0> <1 0 0> 0.000 132.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 239.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 337.9
Si (mp-149) <1 0 0> <1 0 0> 0.000 239.0
Si (mp-149) <1 1 0> <1 1 0> 0.000 337.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 106.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.9
Mg (mp-153) <0 0 1> <1 1 1> 0.001 183.9
InP (mp-20351) <1 1 0> <1 1 0> 0.001 150.2
InP (mp-20351) <1 1 1> <1 1 1> 0.001 183.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 132.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.004 321.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 321.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 132.8
CdS (mp-672) <1 1 0> <1 1 0> 0.005 150.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 321.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 132.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.008 132.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.009 183.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.009 183.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.012 46.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.012 212.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 112.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.017 225.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.017 112.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.021 183.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.021 183.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.026 46.0
Te2W (mp-22693) <1 1 1> <1 1 1> 0.027 229.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.032 150.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.032 132.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.033 337.9
BN (mp-984) <1 1 1> <1 1 0> 0.034 337.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.035 185.9
Mg (mp-153) <1 1 1> <1 0 0> 0.036 239.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.036 112.6
Ag (mp-124) <1 1 1> <1 1 0> 0.041 150.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.041 239.0
Cu (mp-30) <1 0 0> <1 0 0> 0.044 26.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.045 212.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.045 138.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.045 239.0
Ni (mp-23) <1 0 0> <1 0 0> 0.045 212.4
Au (mp-81) <1 1 1> <1 1 0> 0.046 150.2
Cu (mp-30) <1 1 0> <1 1 0> 0.046 37.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.048 337.9
Ni (mp-23) <1 1 0> <1 1 0> 0.048 300.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.051 321.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
54 21 21 0 0 0
21 54 21 0 0 0
21 21 54 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
23.7 -6.6 -6.6 0 0 0
-6.6 23.7 -6.6 0 0 0
-6.6 -6.6 23.7 0 0 0
0 0 0 40.2 0 0
0 0 0 0 40.2 0
0 0 0 0 0 40.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.23

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.688 17.152 1.793 5.942
pack_evans_james -3.688 17.153 0.199 3.317
vinet -3.689 17.143 1.823 5.065
tait -3.688 17.141 0.201 5.451
birch_euler -3.688 17.151 0.225 0.323
pourier_tarantola -3.689 17.140 0.034 2.360
birch_lagrange -3.691 17.150 0.128 6.012
murnaghan -3.688 17.169 0.194 3.194
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 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
NpTe (mp-807) 0.0000 0.041 2
TbN (mp-2117) 0.0000 0.000 2
UTe (mp-2269) 0.0000 0.105 2
CeP (mp-2154) 0.0000 0.000 2
NdS (mp-1748) 0.0000 0.000 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 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 Cl
Final Energy/Atom
-3.6882 eV
Corrected Energy
-7.9903 eV
Uncorrected energy = -7.3763 eV Composition-based energy adjustment (-0.614 eV/atom x 1.0 atoms) = -0.6140 eV Corrected energy = -7.9903 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 26909
  • 44273
  • 52235
  • 27981
  • 53818
Submitted by
User remarks:
  • Lithium chloride

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)