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Ce6CuRu5

Alexandria ALEX

Alex-ID: agm006136338 · Space group: P2/m (#10)

Basic Information

Formula
Ce6CuRu5
Alex-ID
agm006136338
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.51
ų
Cell a
4.9470
Å
Cell b
6.8661
Å
Cell c
7.8136
Å
α angle
90.38
°
β angle
109.92
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CuRu5
Ru
5.00 · 41.7%
Cu
1.00 · 8.3%
Ce
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-89.4511
eV
Raw total energy
-89.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ce4Ru3 CeCu2 CeRu

Computed at

2023-08-26 10:02:46.228229

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: agm006136338).

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 agm006136338
data_agm006136338
_cell_length_a     4.94698
_cell_length_b     6.86612
_cell_length_c     7.81355
_cell_angle_alpha  90.38167
_cell_angle_beta   109.92317
_cell_angle_gamma  89.67937
_cell_volume       249.50828
_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
  Ru1 Ru 0.72049 0.50048 0.29872 1.00000
  Ru2 Ru 0.37648 0.00082 0.66356 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.62352 0.99918 0.33644 1.00000
  Ru5 Ru 0.27951 0.49952 0.70128 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.82163 0.74611 0.65848 1.00000
  Ce2 Ce 0.82133 0.25390 0.65944 1.00000
  Ce3 Ce 0.49959 0.25260 0.00083 1.00000
  Ce4 Ce 0.50041 0.74740 0.99917 1.00000
  Ce5 Ce 0.17867 0.74610 0.34056 1.00000
  Ce6 Ce 0.17837 0.25389 0.34152 1.00000
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