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CsCuBiCl6

Alexandria ALEX

Alex-ID: agm005098239 · Space group: C2 (#5)

Basic Information

Formula
CsCuBiCl6
Alex-ID
agm005098239
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
319.48
ų
Cell a
7.3600
Å
Cell b
6.7840
Å
Cell c
7.6797
Å
α angle
86.23
°
β angle
82.98
°
γ angle
57.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuBiCl6
Cs
1.00 · 11.1%
Cu
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.4555
eV/atom
Corrected total energy
-29.5197
eV
Raw total energy
-29.5197
eV

Electronic Structure

Indirect band gap
0.5277
eV
Direct band gap
0.7113
eV
DOS at Fermi level
-0.0429
Total magnetisation
0.9954
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

CuCl2 Cs3Bi2Cl9 BiCl3

Computed at

2022-08-12 19:01:55.397092

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: agm005098239).

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 agm005098239
data_agm005098239
_cell_length_a     7.35999
_cell_length_b     6.78404
_cell_length_c     7.67973
_cell_angle_alpha  86.22815
_cell_angle_beta   82.98374
_cell_angle_gamma  57.08149
_cell_volume       319.47620
_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 0.03568 0.92891 0.99996 1.00000
  Cu1 Cu 0.33283 0.33390 0.49971 1.00000
  Bi1 Bi 0.67843 0.64281 0.50008 1.00000
  Cl1 Cl 0.98826 0.37516 0.25813 1.00000
  Cl2 Cl 0.36294 0.05396 0.69882 1.00000
  Cl3 Cl 0.63616 0.37651 0.74269 1.00000
  Cl4 Cl 0.01289 0.61844 0.65463 1.00000
  Cl5 Cl 0.36928 0.61733 0.34495 1.00000
  Cl6 Cl 0.58330 0.05304 0.30094 1.00000
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