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Ce5Bi5Ru

Alexandria ALEX

Alex-ID: agm003672820 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Bi5Ru
Alex-ID
agm003672820
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.23
ų
Cell a
6.3089
Å
Cell b
7.7198
Å
Cell c
8.7733
Å
α angle
108.28
°
β angle
90.00
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Bi5Ru
Ce
5.00 · 45.5%
Bi
5.00 · 45.5%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-63.2345
eV
Raw total energy
-63.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
17.2500
Total magnetisation
1.4047
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

CeBi Ru

Computed at

2022-04-09 16:58:36.758423

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: agm003672820).

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 agm003672820
data_agm003672820
_cell_length_a     6.30889
_cell_length_b     7.71980
_cell_length_c     8.77334
_cell_angle_alpha  108.28162
_cell_angle_beta   90.00000
_cell_angle_gamma  114.11803
_cell_volume       366.23457
_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 0.85229 0.70458 0.14226 1.00000
  Ce2 Ce 0.85014 0.70028 0.69988 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.14986 0.29972 0.30012 1.00000
  Ce5 Ce 0.14771 0.29542 0.85774 1.00000
  Bi1 Bi 0.68662 0.37324 0.33625 1.00000
  Bi2 Bi 0.65405 0.30811 0.80433 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.34595 0.69189 0.19567 1.00000
  Bi5 Bi 0.31338 0.62676 0.66375 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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