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Ce3Cu5Ru

Alexandria ALEX

Alex-ID: agm072322016 · Space group: P1 (#1)

Basic Information

Formula
Ce3Cu5Ru
Alex-ID
agm072322016
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.94
ų
Cell a
5.4238
Å
Cell b
5.1829
Å
Cell c
6.7616
Å
α angle
68.93
°
β angle
69.36
°
γ angle
81.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu5Ru
Ce
3.00 · 33.3%
Cu
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-48.5747
eV
Raw total energy
-48.5747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
14.3708
Total magnetisation
1.1594
μB

Additional Information

Prototype ID

AB3C5_1443_spg8

Decomposition

CeCu3 CeCu2 CeRu

Computed at

2024-09-24 06:59:48.818392

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: agm072322016).

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 agm072322016
data_agm072322016
_cell_length_a     5.42384
_cell_length_b     5.18295
_cell_length_c     6.76159
_cell_angle_alpha  68.92578
_cell_angle_beta   69.35849
_cell_angle_gamma  81.68253
_cell_volume       165.94408
_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 0.48276 0.17804 0.92302 1.00000
  Ce2 Ce 0.97154 0.91357 0.50684 1.00000
  Ce3 Ce 0.83331 0.53154 0.01840 1.00000
  Cu1 Cu 0.54514 0.62364 0.44088 1.00000
  Cu2 Cu 0.35818 0.77622 0.78469 1.00000
  Cu3 Cu 0.50591 0.13343 0.39140 1.00000
  Cu4 Cu 0.14211 0.31855 0.64630 1.00000
  Cu5 Cu 0.23324 0.54433 0.22706 1.00000
  Ru1 Ru 0.92776 0.98058 0.06144 1.00000
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