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Cs2Ce(BrCl2)2

Alexandria ALEX

Alex-ID: agm087433262 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ce(BrCl2)2
Alex-ID
agm087433262
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.07
ų
Cell a
7.2244
Å
Cell b
7.2244
Å
Cell c
7.7980
Å
α angle
72.20
°
β angle
107.80
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce(BrCl2)2
Cs
2.00 · 22.2%
Ce
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-2.2047
eV/atom
Corrected total energy
-35.8502
eV
Raw total energy
-35.8502
eV

Electronic Structure

Indirect band gap
1.2070
eV
Direct band gap
1.2088
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Cs2Ce(Br2Cl)2 Cs2CeCl6

Computed at

2025-03-14 12:01:20

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: agm087433262).

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 agm087433262
data_agm087433262
_cell_length_a     7.22438
_cell_length_b     7.22438
_cell_length_c     7.79802
_cell_angle_alpha  72.20031
_cell_angle_beta   107.79969
_cell_angle_gamma  90.11015
_cell_volume       367.07470
_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 0.21485 0.78515 0.84304 1.00000
  Cs2 Cs 0.78515 0.21485 0.15696 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.80290 0.19710 0.64629 1.00000
  Br2 Br 0.19710 0.80290 0.35371 1.00000
  Cl1 Cl 0.65615 0.69890 0.24271 1.00000
  Cl2 Cl 0.34385 0.30110 0.75729 1.00000
  Cl3 Cl 0.69890 0.65615 0.75729 1.00000
  Cl4 Cl 0.30110 0.34385 0.24271 1.00000
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