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Cs3LiCl3

Alexandria ALEX

Alex-ID: agm003545350 · Space group: C2/m (#12)

Basic Information

Formula
Cs3LiCl3
Alex-ID
agm003545350
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
672.75
ų
Cell a
10.0457
Å
Cell b
10.0457
Å
Cell c
9.2435
Å
α angle
100.60
°
β angle
100.60
°
γ angle
127.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3LiCl3
Cs
6.00 · 42.9%
Li
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.8376
eV/atom
Corrected total energy
-42.2162
eV
Raw total energy
-42.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
2.9516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_429_spg12

Decomposition

Li CsCl

Computed at

2022-04-25 21:39:07.522231

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: agm003545350).

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 agm003545350
data_agm003545350
_cell_length_a     10.04572
_cell_length_b     10.04572
_cell_length_c     9.24350
_cell_angle_alpha  100.59600
_cell_angle_beta   100.59600
_cell_angle_gamma  127.52712
_cell_volume       672.75385
_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
  Cs1 Cs 0.58817 0.58817 0.27893 1.00000
  Cs2 Cs 0.23820 0.76180 0.50000 1.00000
  Cs3 Cs 0.76180 0.23820 0.50000 1.00000
  Cs4 Cs 0.17744 0.82256 0.00000 1.00000
  Cs5 Cs 0.82256 0.17744 0.00000 1.00000
  Cs6 Cs 0.41183 0.41183 0.72107 1.00000
  Li1 Li 0.88947 0.88947 0.79038 1.00000
  Li2 Li 0.11053 0.11053 0.20962 1.00000
  Cl1 Cl 0.81731 0.81731 0.02873 1.00000
  Cl2 Cl 0.88587 0.67169 0.62428 1.00000
  Cl3 Cl 0.67169 0.88587 0.62428 1.00000
  Cl4 Cl 0.11413 0.32831 0.37572 1.00000
  Cl5 Cl 0.32831 0.11413 0.37572 1.00000
  Cl6 Cl 0.18269 0.18269 0.97127 1.00000
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