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CeRhBr

Alexandria ALEX

Alex-ID: agm005698847 · Space group: R-3m (#166)

Basic Information

Formula
CeRhBr
Alex-ID
agm005698847
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.25
ų
Cell a
4.1045
Å
Cell b
4.1045
Å
Cell c
11.5717
Å
α angle
79.78
°
β angle
79.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeRhBr
Ce
2.00 · 33.3%
Rh
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-1.1088
eV/atom
Corrected total energy
-36.5695
eV
Raw total energy
-36.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
7.7206
Total magnetisation
0.5252
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

CeRh2 CeRh CeBr3

Computed at

2023-06-17 01:41:32.098925

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: agm005698847).

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 agm005698847
data_agm005698847
_cell_length_a     4.10446
_cell_length_b     4.10446
_cell_length_c     11.57166
_cell_angle_alpha  79.78463
_cell_angle_beta   79.78463
_cell_angle_gamma  59.99998
_cell_volume       165.24799
_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 0.44077 0.44077 0.67770 1.00000
  Ce2 Ce 0.55923 0.55923 0.32230 1.00000
  Rh1 Rh 0.14876 0.14876 0.55373 1.00000
  Rh2 Rh 0.85124 0.85124 0.44627 1.00000
  Br1 Br 0.71723 0.71723 0.84831 1.00000
  Br2 Br 0.28277 0.28277 0.15169 1.00000
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