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Ce4RuAu

Alexandria ALEX

Alex-ID: agm005802530 · Space group: C2/c (#15)

Basic Information

Formula
Ce4RuAu
Alex-ID
agm005802530
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.74
ų
Cell a
5.9380
Å
Cell b
8.6022
Å
Cell c
7.4231
Å
α angle
115.74
°
β angle
100.93
°
γ angle
111.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4RuAu
Ce
8.00 · 66.7%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-76.7182
eV
Raw total energy
-76.7182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.5734
Total magnetisation
2.4409
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ce6Ru2Au Ce CeAu

Computed at

2023-07-31 06:30:01.215622

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: agm005802530).

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 agm005802530
data_agm005802530
_cell_length_a     5.93797
_cell_length_b     8.60222
_cell_length_c     7.42314
_cell_angle_alpha  115.73539
_cell_angle_beta   100.92990
_cell_angle_gamma  111.28727
_cell_volume       289.74446
_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 0.03058 0.18813 0.80532 1.00000
  Ce2 Ce 0.76476 0.68662 0.61674 1.00000
  Ce3 Ce 0.27474 0.61719 0.80532 1.00000
  Ce4 Ce 0.35198 0.93012 0.61674 1.00000
  Ce5 Ce 0.64802 0.06988 0.38326 1.00000
  Ce6 Ce 0.72527 0.38281 0.19468 1.00000
  Ce7 Ce 0.23524 0.31338 0.38326 1.00000
  Ce8 Ce 0.96942 0.81187 0.19468 1.00000
  Ru1 Ru 0.25297 0.00297 0.00595 1.00000
  Ru2 Ru 0.74703 0.99703 0.99405 1.00000
  Au1 Au 0.35910 0.60910 0.21820 1.00000
  Au2 Au 0.64090 0.39090 0.78180 1.00000
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