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Ce4RuRh

Alexandria ALEX

Alex-ID: agm005802984 · Space group: C2/c (#15)

Basic Information

Formula
Ce4RuRh
Alex-ID
agm005802984
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.14
ų
Cell a
6.0071
Å
Cell b
7.4372
Å
Cell c
7.4372
Å
α angle
109.12
°
β angle
105.81
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4RuRh
Ce
8.00 · 66.7%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.3746
eV/atom
Corrected total energy
-85.2210
eV
Raw total energy
-85.2210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.0519
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ce16Ru9 Ce CeRh

Computed at

2023-07-31 06:44:18.914173

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: agm005802984).

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 agm005802984
data_agm005802984
_cell_length_a     6.00710
_cell_length_b     7.43719
_cell_length_c     7.43718
_cell_angle_alpha  109.12126
_cell_angle_beta   105.80564
_cell_angle_gamma  105.80552
_cell_volume       277.14007
_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 0.80741 0.59401 0.76717 1.00000
  Ce2 Ce 0.09361 0.93489 0.30624 1.00000
  Ce3 Ce 0.69259 0.23283 0.40599 1.00000
  Ce4 Ce 0.40639 0.69376 0.06511 1.00000
  Ce5 Ce 0.59361 0.30624 0.93489 1.00000
  Ce6 Ce 0.30741 0.76717 0.59401 1.00000
  Ce7 Ce 0.90639 0.06511 0.69376 1.00000
  Ce8 Ce 0.19259 0.40599 0.23283 1.00000
  Ru1 Ru 0.25000 0.99899 0.00101 1.00000
  Ru2 Ru 0.75000 0.00101 0.99899 1.00000
  Rh1 Rh 0.75000 0.62345 0.37655 1.00000
  Rh2 Rh 0.25000 0.37655 0.62345 1.00000
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