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CsLiCuCl3

Alexandria ALEX

Alex-ID: agm005025902 · Space group: C2/m (#12)

Basic Information

Formula
CsLiCuCl3
Alex-ID
agm005025902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.64
ų
Cell a
7.5735
Å
Cell b
7.5735
Å
Cell c
7.7501
Å
α angle
69.50
°
β angle
69.50
°
γ angle
58.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiCuCl3
Cs
2.00 · 16.7%
Li
2.00 · 16.7%
Cu
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-1.6500
eV/atom
Corrected total energy
-41.1830
eV
Raw total energy
-41.1830
eV

Electronic Structure

Indirect band gap
2.5819
eV
Direct band gap
2.6508
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1158
μB

Additional Information

Prototype ID

ABCD3_3_spg12

Decomposition

CsLiCl2 Cs3Cu3Cl8 LiCl Cu

Computed at

2022-07-06 02:17:01.192499

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: agm005025902).

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 agm005025902
data_agm005025902
_cell_length_a     7.57346
_cell_length_b     7.57346
_cell_length_c     7.75013
_cell_angle_alpha  69.50381
_cell_angle_beta   69.50381
_cell_angle_gamma  58.93882
_cell_volume       348.63569
_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 0.71550 0.71550 0.81115 1.00000
  Cs2 Cs 0.28450 0.28450 0.18885 1.00000
  Li1 Li 0.08297 0.08297 0.74396 1.00000
  Li2 Li 0.91703 0.91703 0.25604 1.00000
  Cu1 Cu 0.30619 0.69381 0.50000 1.00000
  Cu2 Cu 0.69381 0.30619 0.50000 1.00000
  Cl1 Cl 0.26564 0.26564 0.65992 1.00000
  Cl2 Cl 0.22891 0.72161 0.78668 1.00000
  Cl3 Cl 0.72161 0.22891 0.78668 1.00000
  Cl4 Cl 0.27839 0.77109 0.21332 1.00000
  Cl5 Cl 0.77109 0.27839 0.21332 1.00000
  Cl6 Cl 0.73436 0.73436 0.34008 1.00000
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