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LiCl3

Alexandria ALEX

Alex-ID: agm003854044 · Space group: Imm2 (#44)

Basic Information

Formula
LiCl3
Alex-ID
agm003854044
Elements
2
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
108.80
ų
Cell a
6.3926
Å
Cell b
6.3926
Å
Cell c
6.3926
Å
α angle
145.93
°
β angle
131.35
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCl3
Cl
3.00 · 75.0%
Li
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3955
eV/atom
Formation energy
-0.9376
eV/atom
Corrected total energy
-9.4256
eV
Raw total energy
-9.4256
eV

Electronic Structure

Indirect band gap
0.5627
eV
Direct band gap
0.7331
eV
DOS at Fermi level
-0.1970
Total magnetisation
1.9858
μB

Additional Information

Prototype ID

AB3_1121_spg44

Decomposition

LiCl5 LiCl

Computed at

2023-03-05 18:08:46.150871

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: agm003854044).

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 agm003854044
data_agm003854044
_cell_length_a     6.39263
_cell_length_b     6.39263
_cell_length_c     6.39263
_cell_angle_alpha  145.93301
_cell_angle_beta   131.34707
_cell_angle_gamma  60.72498
_cell_volume       108.79907
_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
  Cl1 Cl 0.29336 0.34546 0.94790 1.00000
  Cl2 Cl 0.60243 0.65454 0.94790 1.00000
  Cl3 Cl 0.82790 0.50000 0.32790 1.00000
  Li1 Li 0.44297 1.00000 0.44297 1.00000
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