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La3RuCl2

Alexandria ALEX

Alex-ID: agm005671877 · Space group: C2/m (#12)

Basic Information

Formula
La3RuCl2
Alex-ID
agm005671877
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.10
ų
Cell a
7.2770
Å
Cell b
7.9417
Å
Cell c
7.2763
Å
α angle
81.30
°
β angle
60.00
°
γ angle
72.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3RuCl2
La
6.00 · 50.0%
Ru
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.4327
eV/atom
Corrected total energy
-70.3242
eV
Raw total energy
-70.3242
eV

Electronic Structure

Indirect band gap
0.1254
eV
Direct band gap
0.1573
eV
DOS at Fermi level
5.7866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

La4Ru La7Ru3 La3RuCl3

Computed at

2023-08-17 06:50:05.762077

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: agm005671877).

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 agm005671877
data_agm005671877
_cell_length_a     7.27698
_cell_length_b     7.94174
_cell_length_c     7.27632
_cell_angle_alpha  81.29866
_cell_angle_beta   59.99708
_cell_angle_gamma  72.38979
_cell_volume       347.09748
_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 0.56943 0.21150 0.35938 1.00000
  La2 La 0.71001 0.78971 1.00000 1.00000
  La3 La 0.43057 0.78850 0.64062 1.00000
  La4 La 0.07119 0.78850 0.35938 1.00000
  La5 La 0.92881 0.21150 0.64062 1.00000
  La6 La 0.28999 0.21029 0.00000 1.00000
  Ru1 Ru 0.33309 0.00000 0.33381 1.00000
  Ru2 Ru 0.66691 1.00000 0.66619 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.83516 0.50000 0.32968 1.00000
  Cl4 Cl 0.16484 0.50000 0.67032 1.00000
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