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La6RuRh

Alexandria ALEX

Alex-ID: agm005796243 · Space group: R-3 (#148)

Basic Information

Formula
La6RuRh
Alex-ID
agm005796243
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.40
ų
Cell a
6.9408
Å
Cell b
6.9407
Å
Cell c
7.8046
Å
α angle
63.58
°
β angle
63.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6RuRh
La
6.00 · 75.0%
Ru
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-48.5885
eV
Raw total energy
-48.5885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

La4Ru La7Rh3 La7Ru3

Computed at

2023-07-25 02:40:58.288358

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: agm005796243).

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 agm005796243
data_agm005796243
_cell_length_a     6.94080
_cell_length_b     6.94072
_cell_length_c     7.80456
_cell_angle_alpha  63.58306
_cell_angle_beta   63.60650
_cell_angle_gamma  59.99962
_cell_volume       279.39585
_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 0.08063 0.41450 0.75286 1.00000
  La2 La 0.75147 0.08056 0.75318 1.00000
  La3 La 0.58582 0.24834 0.24693 1.00000
  La4 La 0.24853 0.91944 0.24682 1.00000
  La5 La 0.91937 0.58550 0.24714 1.00000
  La6 La 0.41418 0.75166 0.75307 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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