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CsCeCuCl6

Alexandria ALEX

Alex-ID: agm077803337 · Space group: C2 (#5)

Basic Information

Formula
CsCeCuCl6
Alex-ID
agm077803337
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
337.83
ų
Cell a
7.9654
Å
Cell b
7.9654
Å
Cell c
7.2825
Å
α angle
86.44
°
β angle
93.56
°
γ angle
47.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCeCuCl6
Cs
1.00 · 11.1%
Ce
1.00 · 11.1%
Cu
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-2.0653
eV/atom
Corrected total energy
-37.0614
eV
Raw total energy
-37.0614
eV

Electronic Structure

Indirect band gap
0.2078
eV
Direct band gap
0.2102
eV
DOS at Fermi level
4.1176
Total magnetisation
0.0157
μB

Additional Information

Prototype ID

ABCD6_88_spg174

Decomposition

CsCeCuCl6

Computed at

2025-01-09 03:10:12

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: agm077803337).

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 agm077803337
data_agm077803337
_cell_length_a     7.96538
_cell_length_b     7.96538
_cell_length_c     7.28246
_cell_angle_alpha  86.44019
_cell_angle_beta   93.55981
_cell_angle_gamma  47.72424
_cell_volume       337.82866
_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 0.88124 0.88124 0.50000 1.00000
  Ce1 Ce 0.18788 0.18788 0.00000 1.00000
  Cu1 Cu 0.60895 0.60895 0.00000 1.00000
  Cl1 Cl 0.19237 0.43224 0.21616 1.00000
  Cl2 Cl 0.43224 0.19237 0.78384 1.00000
  Cl3 Cl 0.54077 0.82124 0.23924 1.00000
  Cl4 Cl 0.82124 0.54077 0.76076 1.00000
  Cl5 Cl 0.85521 0.24327 0.16283 1.00000
  Cl6 Cl 0.24327 0.85521 0.83717 1.00000
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