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Ce4Ru2Cl3

Alexandria ALEX

Alex-ID: agm005692839 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Ru2Cl3
Alex-ID
agm005692839
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
242.73
ų
Cell a
3.9922
Å
Cell b
3.9922
Å
Cell c
17.5862
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ru2Cl3
Ce
4.00 · 44.4%
Ru
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.3094
eV/atom
Corrected total energy
-57.8337
eV
Raw total energy
-57.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
19.4552
Total magnetisation
2.1022
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce4Ru3 Ce16Ru9 Ce2Cl5

Computed at

2023-06-26 22:29:45.956655

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: agm005692839).

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 agm005692839
data_agm005692839
_cell_length_a     3.99222
_cell_length_b     3.99222
_cell_length_c     17.58618
_cell_angle_alpha  90.03555
_cell_angle_beta   89.96444
_cell_angle_gamma  120.00157
_cell_volume       242.73071
_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 0.33361 0.66639 0.87524 1.00000
  Ce2 Ce 0.99941 0.00059 0.30344 1.00000
  Ce3 Ce 0.00059 0.99941 0.69656 1.00000
  Ce4 Ce 0.66639 0.33361 0.12476 1.00000
  Ru1 Ru 0.66709 0.33291 0.79098 1.00000
  Ru2 Ru 0.33291 0.66709 0.20902 1.00000
  Cl1 Cl 0.66591 0.33409 0.40455 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33409 0.66591 0.59545 1.00000
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