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Cs(CuCl2)3

Alexandria ALEX

Alex-ID: agm060950282 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs(CuCl2)3
Alex-ID
agm060950282
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
720.05
ų
Cell a
7.5847
Å
Cell b
5.8601
Å
Cell c
17.2295
Å
α angle
90.00
°
β angle
109.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CuCl2)3
Cs
2.00 · 10.0%
Cu
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.1470
eV/atom
Corrected total energy
-64.6585
eV
Raw total energy
-64.6585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
12.9983
Total magnetisation
4.1127
μB

Additional Information

Prototype ID

AB3C6_149_spg14

Decomposition

CsCu4Cl7 CsCuCl3 CuCl2

Computed at

2025-02-02 01:16:27

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: agm060950282).

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 agm060950282
data_agm060950282
_cell_length_a     7.58469
_cell_length_b     5.86014
_cell_length_c     17.22946
_cell_angle_alpha  90.00000
_cell_angle_beta   109.90556
_cell_angle_gamma  90.00000
_cell_volume       720.05070
_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 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.99859 0.17847 0.81843 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.00141 0.82153 0.18157 1.00000
  Cu4 Cu 0.99859 0.32153 0.31843 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Cu6 Cu 0.00141 0.67847 0.68157 1.00000
  Cl1 Cl 0.19224 0.72762 0.60205 1.00000
  Cl2 Cl 0.22100 0.01139 0.93638 1.00000
  Cl3 Cl 0.82999 0.54562 0.21260 1.00000
  Cl4 Cl 0.17001 0.45438 0.78740 1.00000
  Cl5 Cl 0.77900 0.98861 0.06362 1.00000
  Cl6 Cl 0.80776 0.27238 0.39795 1.00000
  Cl7 Cl 0.19224 0.77238 0.10205 1.00000
  Cl8 Cl 0.22100 0.48861 0.43638 1.00000
  Cl9 Cl 0.82999 0.95438 0.71260 1.00000
  Cl10 Cl 0.17001 0.04562 0.28740 1.00000
  Cl11 Cl 0.77900 0.51139 0.56362 1.00000
  Cl12 Cl 0.80776 0.22762 0.89795 1.00000
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