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Ce3BiCl3

Alexandria ALEX

Alex-ID: agm003549751 · Space group: R-3 (#148)

Basic Information

Formula
Ce3BiCl3
Alex-ID
agm003549751
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.13
ų
Cell a
7.3589
Å
Cell b
7.3589
Å
Cell c
10.8484
Å
α angle
70.17
°
β angle
70.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3BiCl3
Ce
6.00 · 42.9%
Bi
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-1.6239
eV/atom
Corrected total energy
-73.6232
eV
Raw total energy
-73.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.7911
Total magnetisation
9.8420
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

Ce2Cl5 Ce5Bi3Cl Ce

Computed at

2022-03-23 10:55:14.659071

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: agm003549751).

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 agm003549751
data_agm003549751
_cell_length_a     7.35888
_cell_length_b     7.35888
_cell_length_c     10.84840
_cell_angle_alpha  70.17374
_cell_angle_beta   70.17374
_cell_angle_gamma  60.00000
_cell_volume       468.12776
_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 0.23874 0.63613 0.18838 1.00000
  Ce2 Ce 0.93676 0.23874 0.18838 1.00000
  Ce3 Ce 0.63613 0.93676 0.18838 1.00000
  Ce4 Ce 0.36387 0.06324 0.81162 1.00000
  Ce5 Ce 0.06324 0.76126 0.81162 1.00000
  Ce6 Ce 0.76126 0.36387 0.81162 1.00000
  Bi1 Bi 0.33325 0.33325 0.00024 1.00000
  Bi2 Bi 0.66675 0.66675 0.99976 1.00000
  Cl1 Cl 0.47247 0.75673 0.65785 1.00000
  Cl2 Cl 0.75673 0.11295 0.65785 1.00000
  Cl3 Cl 0.11295 0.47247 0.65785 1.00000
  Cl4 Cl 0.88705 0.52753 0.34215 1.00000
  Cl5 Cl 0.24327 0.88705 0.34215 1.00000
  Cl6 Cl 0.52753 0.24327 0.34215 1.00000
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