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CsAl2CuCl8

Alexandria ALEX

Alex-ID: agm004882797 · Space group: R-3 (#148)

Basic Information

Formula
CsAl2CuCl8
Alex-ID
agm004882797
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
346.31
ų
Cell a
6.4207
Å
Cell b
6.4207
Å
Cell c
10.3841
Å
α angle
71.99
°
β angle
71.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl2CuCl8
Cs
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.8334
eV/atom
Corrected total energy
-44.5392
eV
Raw total energy
-44.5392
eV

Electronic Structure

Indirect band gap
2.2836
eV
Direct band gap
2.3041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1197
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AlCuCl4 CsAlCl4

Computed at

2022-08-10 04:45:40.607389

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: agm004882797).

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 agm004882797
data_agm004882797
_cell_length_a     6.42074
_cell_length_b     6.42074
_cell_length_c     10.38407
_cell_angle_alpha  71.99120
_cell_angle_beta   71.99120
_cell_angle_gamma  60.00000
_cell_volume       346.31081
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.25919 0.25919 0.22243 1.00000
  Al2 Al 0.74081 0.74081 0.77757 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.18466 0.18466 0.44601 1.00000
  Cl2 Cl 0.61198 0.26297 0.15779 1.00000
  Cl3 Cl 0.81534 0.81534 0.55399 1.00000
  Cl4 Cl 0.96726 0.61198 0.15779 1.00000
  Cl5 Cl 0.03274 0.38802 0.84221 1.00000
  Cl6 Cl 0.26297 0.96726 0.15779 1.00000
  Cl7 Cl 0.73703 0.03274 0.84221 1.00000
  Cl8 Cl 0.38802 0.73703 0.84221 1.00000
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