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La8Ru3Cl4

Alexandria ALEX

Alex-ID: agm005705292 · Space group: R-3m (#166)

Basic Information

Formula
La8Ru3Cl4
Alex-ID
agm005705292
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
486.28
ų
Cell a
8.4786
Å
Cell b
8.4786
Å
Cell c
9.2181
Å
α angle
62.62
°
β angle
62.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ru3Cl4
La
8.00 · 53.3%
Ru
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-1.1433
eV/atom
Corrected total energy
-89.4123
eV
Raw total energy
-89.4123
eV

Electronic Structure

Indirect band gap
0.0123
eV
Direct band gap
0.0123
eV
DOS at Fermi level
11.2372
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

La4Ru La7Ru3 La3RuCl3

Computed at

2023-06-29 18:13:16.251944

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: agm005705292).

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 agm005705292
data_agm005705292
_cell_length_a     8.47863
_cell_length_b     8.47863
_cell_length_c     9.21807
_cell_angle_alpha  62.61974
_cell_angle_beta   62.61974
_cell_angle_gamma  60.00001
_cell_volume       486.27707
_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
  La1 La 0.23134 0.23134 0.30597 1.00000
  La2 La 0.21152 0.74386 0.30076 1.00000
  La3 La 0.74386 0.74386 0.30076 1.00000
  La4 La 0.74386 0.21152 0.30076 1.00000
  La5 La 0.76866 0.76866 0.69403 1.00000
  La6 La 0.78848 0.25614 0.69924 1.00000
  La7 La 0.25614 0.25614 0.69924 1.00000
  La8 La 0.25614 0.78848 0.69924 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.35989 0.35989 0.92032 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  Cl4 Cl 0.64011 0.64011 0.07968 1.00000
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