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Ce3(BiBr)2

Alexandria ALEX

Alex-ID: agm003304546 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(BiBr)2
Alex-ID
agm003304546
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.03
ų
Cell a
4.5353
Å
Cell b
7.5633
Å
Cell c
7.2089
Å
α angle
94.71
°
β angle
90.00
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(BiBr)2
Ce
3.00 · 42.9%
Bi
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2990
eV/atom
Formation energy
-0.8692
eV/atom
Corrected total energy
-34.9938
eV
Raw total energy
-34.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.8491
Total magnetisation
3.3078
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Ce2Br5 Ce5Bi3Br CeBi

Computed at

2022-02-04 14:44:38.251589

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: agm003304546).

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 agm003304546
data_agm003304546
_cell_length_a     4.53527
_cell_length_b     7.56328
_cell_length_c     7.20893
_cell_angle_alpha  94.71491
_cell_angle_beta   90.00309
_cell_angle_gamma  107.44325
_cell_volume       235.02861
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.74725 0.49452 0.24055 1.00000
  Ce3 Ce 0.25275 0.50548 0.75945 1.00000
  Bi1 Bi 0.88508 0.77017 0.60976 1.00000
  Bi2 Bi 0.11492 0.22983 0.39024 1.00000
  Br1 Br 0.62087 0.24171 0.87255 1.00000
  Br2 Br 0.37913 0.75829 0.12745 1.00000
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