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Ce7Ru5

Alexandria ALEX

Alex-ID: agm003293152 · Space group: C2/m (#12)

Basic Information

Formula
Ce7Ru5
Alex-ID
agm003293152
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.93
ų
Cell a
3.8846
Å
Cell b
6.7329
Å
Cell c
11.9792
Å
α angle
105.60
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Ru5
Ce
7.00 · 58.3%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-91.1911
eV
Raw total energy
-91.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
21.9286
Total magnetisation
1.6253
μB

Additional Information

Prototype ID

A5B7_40_spg12

Decomposition

Ce4Ru3 Ce16Ru9

Computed at

2022-01-17 06:13:45.896187

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: agm003293152).

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 agm003293152
data_agm003293152
_cell_length_a     3.88462
_cell_length_b     6.73295
_cell_length_c     11.97918
_cell_angle_alpha  105.59623
_cell_angle_beta   90.00000
_cell_angle_gamma  106.76690
_cell_volume       287.92549
_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 0.26275 0.52550 0.64643 1.00000
  Ce2 Ce 0.73725 0.47450 0.35357 1.00000
  Ce3 Ce 0.96305 0.92611 0.21586 1.00000
  Ce4 Ce 0.03695 0.07389 0.78414 1.00000
  Ce5 Ce 0.65840 0.31680 0.05575 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.34160 0.68320 0.94425 1.00000
  Ru1 Ru 0.11280 0.22559 0.42292 1.00000
  Ru2 Ru 0.88720 0.77441 0.57708 1.00000
  Ru3 Ru 0.31045 0.62089 0.19975 1.00000
  Ru4 Ru 0.68955 0.37911 0.80025 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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