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Cs5Br2Cl3

Alexandria ALEX

Alex-ID: agm040757864 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Br2Cl3
Alex-ID
agm040757864
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.98
ų
Cell a
8.7942
Å
Cell b
8.7942
Å
Cell c
12.5224
Å
α angle
61.66
°
β angle
61.66
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Br2Cl3
Cs
5.00 · 50.0%
Br
2.00 · 20.0%
Cl
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.0694
eV/atom
Corrected total energy
-32.0831
eV
Raw total energy
-32.0831
eV

Electronic Structure

Indirect band gap
4.5329
eV
Direct band gap
4.5329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2984
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Cs3BrCl2 CsBr

Computed at

2024-10-03 13:42:56.611559

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: agm040757864).

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 agm040757864
data_agm040757864
_cell_length_a     8.79417
_cell_length_b     8.79417
_cell_length_c     12.52239
_cell_angle_alpha  61.66467
_cell_angle_beta   61.66467
_cell_angle_gamma  33.56249
_cell_volume       464.98160
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.39715 0.39715 0.40733 1.00000
  Cs3 Cs 0.60285 0.60285 0.59267 1.00000
  Cs4 Cs 0.20197 0.20197 0.21549 1.00000
  Cs5 Cs 0.79803 0.79803 0.78451 1.00000
  Br1 Br 0.60344 0.60344 0.10099 1.00000
  Br2 Br 0.39656 0.39656 0.89901 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.80380 0.80380 0.30185 1.00000
  Cl3 Cl 0.19620 0.19620 0.69815 1.00000
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