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LiCl

Alexandria ALEX

Alex-ID: agm004465160 · Space group: P4_2/mnm (#136)

Basic Information

Formula
LiCl
Alex-ID
agm004465160
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
176.45
ų
Cell a
6.6574
Å
Cell b
6.6574
Å
Cell c
3.9811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCl
Li
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.1184
eV/atom
Corrected total energy
-29.6177
eV
Raw total energy
-29.6177
eV

Electronic Structure

Indirect band gap
5.8640
eV
Direct band gap
5.8640
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2383_spg136

Decomposition

LiCl

Computed at

2022-05-30 08:12:16.379818

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004465160).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004465160
data_agm004465160
_cell_length_a     6.65740
_cell_length_b     6.65740
_cell_length_c     3.98110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.44623
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.32796 0.67204 0.00000 1.00000
  Li2 Li 0.82796 0.82796 0.50000 1.00000
  Li3 Li 0.17204 0.17204 0.50000 1.00000
  Li4 Li 0.67204 0.32796 0.00000 1.00000
  Cl1 Cl 0.30948 0.30948 0.00000 1.00000
  Cl2 Cl 0.80948 0.19052 0.50000 1.00000
  Cl3 Cl 0.19052 0.80948 0.50000 1.00000
  Cl4 Cl 0.69052 0.69052 0.00000 1.00000
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