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Ce3Be2Rh7

Alexandria ALEX

Alex-ID: agm024659512 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Be2Rh7
Alex-ID
agm024659512
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.59
ų
Cell a
5.3959
Å
Cell b
5.3959
Å
Cell c
8.4013
Å
α angle
71.13
°
β angle
108.87
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Be2Rh7
Ce
3.00 · 25.0%
Be
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.6851
eV/atom
Corrected total energy
-84.9353
eV
Raw total energy
-84.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.2924
Total magnetisation
0.7380
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

CeBe2Rh3 Ce2BeRh6 CeRh

Computed at

2025-05-15 15:54:24

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: agm024659512).

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 agm024659512
data_agm024659512
_cell_length_a     5.39587
_cell_length_b     5.39587
_cell_length_c     8.40131
_cell_angle_alpha  71.13238
_cell_angle_beta   108.86762
_cell_angle_gamma  119.96018
_cell_volume       196.58606
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.14220 0.85780 0.92709 1.00000
  Ce3 Ce 0.85780 0.14220 0.07291 1.00000
  Be1 Be 0.33499 0.66501 0.50302 1.00000
  Be2 Be 0.66501 0.33499 0.49698 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.07377 0.42608 0.72072 1.00000
  Rh3 Rh 0.57392 0.92623 0.72072 1.00000
  Rh4 Rh 0.57453 0.42547 0.72212 1.00000
  Rh5 Rh 0.92623 0.57392 0.27928 1.00000
  Rh6 Rh 0.42547 0.57453 0.27788 1.00000
  Rh7 Rh 0.42608 0.07377 0.27928 1.00000
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