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Cs5Ce2Br12

Alexandria ALEX

Alex-ID: agm005653544 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Ce2Br12
Alex-ID
agm005653544
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
819.95
ų
Cell a
8.9434
Å
Cell b
10.2256
Å
Cell c
10.2256
Å
α angle
63.85
°
β angle
79.53
°
γ angle
79.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Ce2Br12
Cs
5.00 · 26.3%
Ce
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-1.7414
eV/atom
Corrected total energy
-69.3119
eV
Raw total energy
-69.3119
eV

Electronic Structure

Indirect band gap
0.0088
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.9710
Total magnetisation
1.0237
μB

Additional Information

Prototype ID

A2B5C12_124_spg12

Decomposition

Cs2CeBr6 Cs3CeBr6

Computed at

2023-06-23 03:26:20.533855

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: agm005653544).

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 agm005653544
data_agm005653544
_cell_length_a     8.94341
_cell_length_b     10.22555
_cell_length_c     10.22555
_cell_angle_alpha  63.84778
_cell_angle_beta   79.53196
_cell_angle_gamma  79.53195
_cell_volume       819.94932
_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 0.99675 0.25027 0.25027 1.00000
  Cs2 Cs 0.51385 0.36568 0.36568 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.48615 0.63432 0.63432 1.00000
  Cs5 Cs 0.00325 0.74973 0.74973 1.00000
  Ce1 Ce 0.00000 0.75218 0.24782 1.00000
  Ce2 Ce 1.00000 0.24782 0.75218 1.00000
  Br1 Br 0.84640 0.07341 0.07341 1.00000
  Br2 Br 0.21333 0.14834 0.55396 1.00000
  Br3 Br 0.21333 0.55396 0.14834 1.00000
  Br4 Br 0.78348 0.10293 0.69349 1.00000
  Br5 Br 0.78348 0.69349 0.10293 1.00000
  Br6 Br 0.83600 0.46739 0.46739 1.00000
  Br7 Br 0.16400 0.53261 0.53261 1.00000
  Br8 Br 0.21652 0.89707 0.30651 1.00000
  Br9 Br 0.21652 0.30651 0.89707 1.00000
  Br10 Br 0.78667 0.85166 0.44604 1.00000
  Br11 Br 0.78667 0.44604 0.85166 1.00000
  Br12 Br 0.15360 0.92659 0.92659 1.00000
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