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CeBi2Rh3

Alexandria ALEX

Alex-ID: agm034451358 · Space group: C2/m (#12)

Basic Information

Formula
CeBi2Rh3
Alex-ID
agm034451358
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.22
ų
Cell a
9.4272
Å
Cell b
9.4272
Å
Cell c
10.1213
Å
α angle
77.56
°
β angle
102.44
°
γ angle
153.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBi2Rh3
Ce
3.00 · 16.7%
Bi
6.00 · 33.3%
Rh
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.3686
eV/atom
Corrected total energy
-113.8846
eV
Raw total energy
-113.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.3396
Total magnetisation
0.9282
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

CeBiRh Bi2Rh Ce2BiRh5

Computed at

2025-04-14 08:56:15

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: agm034451358).

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 agm034451358
data_agm034451358
_cell_length_a     9.42718
_cell_length_b     9.42718
_cell_length_c     10.12132
_cell_angle_alpha  77.55833
_cell_angle_beta   102.44167
_cell_angle_gamma  153.95175
_cell_volume       385.21645
_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 0.18791 0.81209 0.72587 1.00000
  Ce2 Ce 0.81209 0.18791 0.27413 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18069 0.81931 0.12206 1.00000
  Bi2 Bi 0.81931 0.18069 0.87794 1.00000
  Bi3 Bi 0.44967 0.55033 0.22904 1.00000
  Bi4 Bi 0.55033 0.44967 0.77096 1.00000
  Bi5 Bi 0.36443 0.63557 0.55853 1.00000
  Bi6 Bi 0.63557 0.36443 0.44147 1.00000
  Rh1 Rh 0.04207 0.95793 0.31443 1.00000
  Rh2 Rh 0.95793 0.04207 0.68557 1.00000
  Rh3 Rh 0.22365 0.77635 0.39910 1.00000
  Rh4 Rh 0.77635 0.22365 0.60090 1.00000
  Rh5 Rh 0.59211 0.40789 0.15763 1.00000
  Rh6 Rh 0.40789 0.59211 0.84237 1.00000
  Rh7 Rh 0.50000 0.50000 0.50000 1.00000
  Rh8 Rh 0.31586 0.68414 0.05477 1.00000
  Rh9 Rh 0.68414 0.31586 0.94523 1.00000
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