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La6Ir2RuCl3

Alexandria ALEX

Alex-ID: agm004599338 · Space group: C2/m (#12)

Basic Information

Formula
La6Ir2RuCl3
Alex-ID
agm004599338
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.60
ų
Cell a
4.1611
Å
Cell b
9.0387
Å
Cell c
9.9548
Å
α angle
109.30
°
β angle
102.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ir2RuCl3
La
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.3874
eV/atom
Corrected total energy
-76.9724
eV
Raw total energy
-76.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

La6Ir2RuCl3

Computed at

2022-06-27 00:53:15.728998

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: agm004599338).

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 agm004599338
data_agm004599338
_cell_length_a     4.16107
_cell_length_b     9.03867
_cell_length_c     9.95480
_cell_angle_alpha  109.29729
_cell_angle_beta   102.06366
_cell_angle_gamma  90.00000
_cell_volume       344.59747
_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 0.34615 0.89555 0.69230 1.00000
  La2 La 0.67660 0.55745 0.35320 1.00000
  La3 La 0.65385 0.10445 0.30770 1.00000
  La4 La 0.00879 0.22231 0.01758 1.00000
  La5 La 0.99121 0.77769 0.98242 1.00000
  La6 La 0.32340 0.44255 0.64680 1.00000
  Ir1 Ir 0.83297 0.66635 0.66594 1.00000
  Ir2 Ir 0.16703 0.33365 0.33406 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83521 0.16778 0.67043 1.00000
  Cl3 Cl 0.16479 0.83222 0.32957 1.00000
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