Navigation

HEAS Data Platform · Materials Science Database

Ce8AlRu6

Alexandria ALEX

Alex-ID: agm003696643 · Space group: R-3 (#148)

Basic Information

Formula
Ce8AlRu6
Alex-ID
agm003696643
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.08
ų
Cell a
7.8114
Å
Cell b
7.8114
Å
Cell c
7.7197
Å
α angle
59.61
°
β angle
59.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AlRu6
Ce
8.00 · 53.3%
Al
1.00 · 6.7%
Ru
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.3454
eV/atom
Corrected total energy
-112.0521
eV
Raw total energy
-112.0521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4435
Total magnetisation
-0.0147
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce4Ru3 Ce4AlRu3

Computed at

2022-04-13 11:09:10.378762

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: agm003696643).

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 agm003696643
data_agm003696643
_cell_length_a     7.81136
_cell_length_b     7.81136
_cell_length_c     7.71970
_cell_angle_alpha  59.60643
_cell_angle_beta   59.60643
_cell_angle_gamma  60.00000
_cell_volume       331.07720
_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 0.60650 0.19755 0.35963 1.00000
  Ce2 Ce 0.80245 0.16369 0.64037 1.00000
  Ce3 Ce 0.16369 0.39350 0.64037 1.00000
  Ce4 Ce 0.68486 0.68486 0.94542 1.00000
  Ce5 Ce 0.31514 0.31514 0.05458 1.00000
  Ce6 Ce 0.83631 0.60650 0.35963 1.00000
  Ce7 Ce 0.19755 0.83631 0.35963 1.00000
  Ce8 Ce 0.39350 0.80245 0.64037 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.37335 0.04507 0.86463 1.00000
  Ru2 Ru 0.95493 0.28305 0.13537 1.00000
  Ru3 Ru 0.28305 0.62665 0.13537 1.00000
  Ru4 Ru 0.71695 0.37335 0.86463 1.00000
  Ru5 Ru 0.04507 0.71695 0.86463 1.00000
  Ru6 Ru 0.62665 0.95493 0.13537 1.00000
Get direct link