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CsCu(AsCl4)2

Alexandria ALEX

Alex-ID: agm004875809 · Space group: C2/m (#12)

Basic Information

Formula
CsCu(AsCl4)2
Alex-ID
agm004875809
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.09
ų
Cell a
7.2231
Å
Cell b
8.1445
Å
Cell c
9.4021
Å
α angle
54.86
°
β angle
67.41
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu(AsCl4)2
Cs
1.00 · 8.3%
Cu
1.00 · 8.3%
As
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-1.1579
eV/atom
Corrected total energy
-38.2413
eV
Raw total energy
-38.2413
eV

Electronic Structure

Indirect band gap
0.9988
eV
Direct band gap
1.0268
eV
DOS at Fermi level
-0.0413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Cu3Cl4 Cs3As2Cl9 Cu AsCl3

Computed at

2022-12-19 23:34:10.202200

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: agm004875809).

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 agm004875809
data_agm004875809
_cell_length_a     7.22310
_cell_length_b     8.14453
_cell_length_c     9.40207
_cell_angle_alpha  54.86147
_cell_angle_beta   67.41069
_cell_angle_gamma  63.67689
_cell_volume       399.09440
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.29510 0.19927 0.21054 1.00000
  As2 As 0.70490 0.80073 0.78946 1.00000
  Cl1 Cl 0.87905 0.55151 0.69039 1.00000
  Cl2 Cl 0.68347 0.56081 0.07225 1.00000
  Cl3 Cl 0.12095 0.44849 0.30961 1.00000
  Cl4 Cl 0.31653 0.43919 0.92775 1.00000
  Cl5 Cl 0.67443 0.99805 0.20181 1.00000
  Cl6 Cl 0.32557 0.00195 0.79819 1.00000
  Cl7 Cl 0.12571 0.99805 0.20181 1.00000
  Cl8 Cl 0.87429 0.00195 0.79819 1.00000
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