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CsCe2Br6

Alexandria ALEX

Alex-ID: agm005662576 · Space group: P-31m (#162)

Basic Information

Formula
CsCe2Br6
Alex-ID
agm005662576
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
416.09
ų
Cell a
8.1254
Å
Cell b
7.6896
Å
Cell c
7.6896
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe2Br6
Cs
1.00 · 11.1%
Ce
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.7802
eV/atom
Corrected total energy
-38.7836
eV
Raw total energy
-38.7836
eV

Electronic Structure

Indirect band gap
0.1234
eV
Direct band gap
0.1246
eV
DOS at Fermi level
14.4586
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

AB2C6_347_spg191

Decomposition

CsCe2Br7 Cs2CeBr5 Ce

Computed at

2023-07-06 11:56:26.030622

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: agm005662576).

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 agm005662576
data_agm005662576
_cell_length_a     8.12542
_cell_length_b     7.68956
_cell_length_c     7.68956
_cell_angle_alpha  119.99936
_cell_angle_beta   90.00034
_cell_angle_gamma  90.00034
_cell_volume       416.08537
_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
  Ce1 Ce 0.50000 0.66667 0.33333 1.00000
  Ce2 Ce 0.50000 0.33333 0.66667 1.00000
  Br1 Br 0.71597 0.62709 0.62709 1.00000
  Br2 Br 0.28403 0.62708 0.99999 1.00000
  Br3 Br 0.28403 0.99999 0.62708 1.00000
  Br4 Br 0.71597 0.37292 0.00001 1.00000
  Br5 Br 0.28403 0.37291 0.37291 1.00000
  Br6 Br 0.71597 0.00001 0.37292 1.00000
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