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Cs(CuCl2)2

Alexandria ALEX

Alex-ID: agm095975459 · Space group: P1 (#1)

Basic Information

Formula
Cs(CuCl2)2
Alex-ID
agm095975459
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.07
ų
Cell a
4.5851
Å
Cell b
5.7860
Å
Cell c
9.1725
Å
α angle
86.86
°
β angle
97.17
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CuCl2)2
Cs
1.00 · 14.3%
Cu
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.2449
eV/atom
Corrected total energy
-22.9062
eV
Raw total energy
-22.9062
eV

Electronic Structure

Indirect band gap
0.1999
eV
Direct band gap
0.2446
eV
DOS at Fermi level
1.8521
Total magnetisation
1.0441
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Cs(CuCl2)2

Computed at

2025-04-10 17:08:03

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: agm095975459).

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 agm095975459
data_agm095975459
_cell_length_a     4.58511
_cell_length_b     5.78596
_cell_length_c     9.17248
_cell_angle_alpha  86.85934
_cell_angle_beta   97.16697
_cell_angle_gamma  90.25384
_cell_volume       241.07469
_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 0.30555 0.98287 0.84598 1.00000
  Cu1 Cu 0.69375 0.13340 0.30522 1.00000
  Cu2 Cu 0.65774 0.55023 0.55523 1.00000
  Cl1 Cl 0.43215 0.43507 0.34755 1.00000
  Cl2 Cl 0.73757 0.93890 0.52819 1.00000
  Cl3 Cl 0.87953 0.98014 0.12996 1.00000
  Cl4 Cl 0.79371 0.47938 0.78787 1.00000
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