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Ce8Ag6Ru

Alexandria ALEX

Alex-ID: agm073018864 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Ag6Ru
Alex-ID
agm073018864
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
355.44
ų
Cell a
7.3973
Å
Cell b
7.3973
Å
Cell c
7.3973
Å
α angle
71.93
°
β angle
71.93
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Ag6Ru
Ce
8.00 · 53.3%
Ag
6.00 · 40.0%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.0405
eV/atom
Corrected total energy
-74.4616
eV
Raw total energy
-74.4616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
33.1024
Total magnetisation
4.1652
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Ce6AgRu2 CeAg2 Ce

Computed at

2024-10-07 06:18:08.940703

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: agm073018864).

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 agm073018864
data_agm073018864
_cell_length_a     7.39732
_cell_length_b     7.39732
_cell_length_c     7.39732
_cell_angle_alpha  71.92948
_cell_angle_beta   71.92948
_cell_angle_gamma  71.92948
_cell_volume       355.43609
_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 0.24339 0.24339 0.24339 1.00000
  Ce2 Ce 0.75661 0.75661 0.75661 1.00000
  Ce3 Ce 0.86881 0.01551 0.38494 1.00000
  Ce4 Ce 0.38494 0.86881 0.01551 1.00000
  Ce5 Ce 0.01551 0.38494 0.86881 1.00000
  Ce6 Ce 0.13119 0.98449 0.61506 1.00000
  Ce7 Ce 0.61506 0.13119 0.98449 1.00000
  Ce8 Ce 0.98449 0.61506 0.13119 1.00000
  Ag1 Ag 0.21056 0.60188 0.44977 1.00000
  Ag2 Ag 0.44977 0.21056 0.60188 1.00000
  Ag3 Ag 0.60188 0.44977 0.21056 1.00000
  Ag4 Ag 0.78944 0.39812 0.55023 1.00000
  Ag5 Ag 0.55023 0.78944 0.39812 1.00000
  Ag6 Ag 0.39812 0.55023 0.78944 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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