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Ce2BrCl3

Alexandria ALEX

Alex-ID: agm005688157 · Space group: C2/m (#12)

Basic Information

Formula
Ce2BrCl3
Alex-ID
agm005688157
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.59
ų
Cell a
3.9974
Å
Cell b
9.1561
Å
Cell c
10.5290
Å
α angle
84.40
°
β angle
79.06
°
γ angle
77.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BrCl3
Ce
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-2.1387
eV/atom
Corrected total energy
-60.2683
eV
Raw total energy
-60.2683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
19.7150
Total magnetisation
7.9640
μB

Additional Information

Prototype ID

AB2C3_933_spg12

Decomposition

Ce2Cl5 Ce2Br5 Ce

Computed at

2023-08-17 09:06:10.638544

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: agm005688157).

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 agm005688157
data_agm005688157
_cell_length_a     3.99737
_cell_length_b     9.15605
_cell_length_c     10.52896
_cell_angle_alpha  84.39657
_cell_angle_beta   79.05727
_cell_angle_gamma  77.39132
_cell_volume       368.59459
_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
  Ce1 Ce 0.86075 0.40922 0.86927 1.00000
  Ce2 Ce 0.13925 0.59078 0.13073 1.00000
  Ce3 Ce 0.60073 0.20515 0.59339 1.00000
  Ce4 Ce 0.39927 0.79485 0.40661 1.00000
  Br1 Br 0.40106 0.53116 0.66672 1.00000
  Br2 Br 0.59894 0.46884 0.33328 1.00000
  Cl1 Cl 0.05376 0.11316 0.77933 1.00000
  Cl2 Cl 0.94624 0.88684 0.22067 1.00000
  Cl3 Cl 0.66860 0.70943 0.95338 1.00000
  Cl4 Cl 0.33140 0.29057 0.04662 1.00000
  Cl5 Cl 0.77027 0.86960 0.58986 1.00000
  Cl6 Cl 0.22973 0.13040 0.41014 1.00000
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