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Ce8AlRh6

Alexandria ALEX

Alex-ID: agm072535489 · Space group: R-3 (#148)

Basic Information

Formula
Ce8AlRh6
Alex-ID
agm072535489
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
348.74
ų
Cell a
7.4074
Å
Cell b
7.4074
Å
Cell c
7.4074
Å
α angle
70.32
°
β angle
70.32
°
γ angle
70.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AlRh6
Ce
8.00 · 53.3%
Al
1.00 · 6.7%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-105.2700
eV
Raw total energy
-105.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.2395
Total magnetisation
3.1564
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

CeAlRh Ce CeRh

Computed at

2024-10-05 07:05:04.999638

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: agm072535489).

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 agm072535489
data_agm072535489
_cell_length_a     7.40741
_cell_length_b     7.40741
_cell_length_c     7.40741
_cell_angle_alpha  70.32248
_cell_angle_beta   70.32248
_cell_angle_gamma  70.32248
_cell_volume       348.73778
_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 0.19427 0.19427 0.19427 1.00000
  Ce2 Ce 0.80573 0.80573 0.80573 1.00000
  Ce3 Ce 0.67534 0.15978 0.38309 1.00000
  Ce4 Ce 0.38309 0.67534 0.15978 1.00000
  Ce5 Ce 0.15978 0.38309 0.67534 1.00000
  Ce6 Ce 0.32466 0.84022 0.61691 1.00000
  Ce7 Ce 0.61691 0.32466 0.84022 1.00000
  Ce8 Ce 0.84022 0.61691 0.32466 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.04474 0.82937 0.40534 1.00000
  Rh2 Rh 0.40534 0.04474 0.82937 1.00000
  Rh3 Rh 0.82937 0.40534 0.04474 1.00000
  Rh4 Rh 0.95526 0.17063 0.59466 1.00000
  Rh5 Rh 0.59466 0.95526 0.17063 1.00000
  Rh6 Rh 0.17063 0.59466 0.95526 1.00000
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