Navigation

HEAS Data Platform · Materials Science Database

Ce3Bi4Rh7

Alexandria ALEX

Alex-ID: agm008728635 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Bi4Rh7
Alex-ID
agm008728635
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.02
ų
Cell a
8.4193
Å
Cell b
8.4193
Å
Cell c
10.8293
Å
α angle
51.90
°
β angle
128.10
°
γ angle
150.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Bi4Rh7
Ce
3.00 · 21.4%
Bi
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.5421
eV/atom
Corrected total energy
-92.3748
eV
Raw total energy
-92.3748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
11.0263
Total magnetisation
0.5212
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CeBiRh Bi2Rh Ce2BiRh5

Computed at

2025-01-03 10:18:25

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: agm008728635).

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 agm008728635
data_agm008728635
_cell_length_a     8.41932
_cell_length_b     8.41932
_cell_length_c     10.82928
_cell_angle_alpha  51.89523
_cell_angle_beta   128.10477
_cell_angle_gamma  150.03059
_cell_volume       295.01725
_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 0.33355 0.66645 0.32125 1.00000
  Ce2 Ce 0.66645 0.33355 0.67875 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.67100 0.32900 0.01477 1.00000
  Bi2 Bi 0.32900 0.67100 0.98523 1.00000
  Bi3 Bi 0.85985 0.14015 0.59207 1.00000
  Bi4 Bi 0.14015 0.85985 0.40793 1.00000
  Rh1 Rh 0.34540 0.65460 0.75507 1.00000
  Rh2 Rh 0.51608 0.48392 0.34374 1.00000
  Rh3 Rh 0.89153 0.10847 0.17523 1.00000
  Rh4 Rh 0.65460 0.34540 0.24493 1.00000
  Rh5 Rh 0.10847 0.89153 0.82477 1.00000
  Rh6 Rh 0.00000 0.00000 0.50000 1.00000
  Rh7 Rh 0.48392 0.51608 0.65626 1.00000
Get direct link