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La6Ru3Cl2

Alexandria ALEX

Alex-ID: agm005599488 · Space group: C2/m (#12)

Basic Information

Formula
La6Ru3Cl2
Alex-ID
agm005599488
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.34
ų
Cell a
7.2149
Å
Cell b
7.2081
Å
Cell c
7.9214
Å
α angle
81.14
°
β angle
72.08
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ru3Cl2
La
6.00 · 54.5%
Ru
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.8844
eV/atom
Corrected total energy
-69.6286
eV
Raw total energy
-69.6286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.8553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

La2Ru La5Ru3 La3RuCl3

Computed at

2023-06-12 09:53:54.519483

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: agm005599488).

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 agm005599488
data_agm005599488
_cell_length_a     7.21490
_cell_length_b     7.20808
_cell_length_c     7.92136
_cell_angle_alpha  81.13975
_cell_angle_beta   72.07577
_cell_angle_gamma  59.96873
_cell_volume       339.34090
_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 0.40280 0.65862 0.79501 1.00000
  La2 La 0.74268 1.00000 0.79984 1.00000
  La3 La 0.06142 0.34138 0.79501 1.00000
  La4 La 0.25732 0.00000 0.20016 1.00000
  La5 La 0.59720 0.34138 0.20499 1.00000
  La6 La 0.93858 0.65862 0.20499 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.32869 0.34263 1.00000 1.00000
  Ru3 Ru 0.67131 0.65737 0.00000 1.00000
  Cl1 Cl 0.16446 0.67108 0.50000 1.00000
  Cl2 Cl 0.83554 0.32892 0.50000 1.00000
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