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Ce(BrCl4)2

Alexandria ALEX

Alex-ID: agm005920102 · Space group: P-1 (#2)

Basic Information

Formula
Ce(BrCl4)2
Alex-ID
agm005920102
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
399.06
ų
Cell a
4.1763
Å
Cell b
8.6038
Å
Cell c
11.2916
Å
α angle
99.71
°
β angle
93.75
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(BrCl4)2
Ce
1.00 · 9.1%
Br
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.2362
eV/atom
Corrected total energy
-32.9084
eV
Raw total energy
-32.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
7.1614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1443_spg2

Decomposition

BrCl3 BrCl CeCl4

Computed at

2023-09-26 05:55:51

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: agm005920102).

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 agm005920102
data_agm005920102
_cell_length_a     4.17631
_cell_length_b     8.60380
_cell_length_c     11.29164
_cell_angle_alpha  99.71000
_cell_angle_beta   93.75151
_cell_angle_gamma  89.65814
_cell_volume       399.05813
_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 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.18233 0.63701 0.35581 1.00000
  Br2 Br 0.81767 0.36299 0.64419 1.00000
  Cl1 Cl 0.54063 0.04183 0.22599 1.00000
  Cl2 Cl 0.46847 0.45568 0.79316 1.00000
  Cl3 Cl 0.16395 0.26951 0.49650 1.00000
  Cl4 Cl 0.99829 0.20565 0.00449 1.00000
  Cl5 Cl 0.83605 0.73049 0.50350 1.00000
  Cl6 Cl 0.53153 0.54432 0.20684 1.00000
  Cl7 Cl 0.45937 0.95817 0.77401 1.00000
  Cl8 Cl 0.00171 0.79435 0.99551 1.00000
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