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La6AsRu2I3

Alexandria ALEX

Alex-ID: agm034220309 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6AsRu2I3
Alex-ID
agm034220309
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.08
ų
Cell a
10.3719
Å
Cell b
10.3719
Å
Cell c
9.6295
Å
α angle
69.89
°
β angle
110.11
°
γ angle
156.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AsRu2I3
La
6.00 · 50.0%
As
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0139
eV/atom
Corrected total energy
-69.5828
eV
Raw total energy
-69.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
6.0871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La6AsRu2I3

Computed at

2025-03-25 04:56:56

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: agm034220309).

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 agm034220309
data_agm034220309
_cell_length_a     10.37188
_cell_length_b     10.37188
_cell_length_c     9.62949
_cell_angle_alpha  69.88853
_cell_angle_beta   110.11147
_cell_angle_gamma  156.15395
_cell_volume       392.08145
_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 0.66181 0.33819 0.13717 1.00000
  La2 La 0.31797 0.68203 0.44581 1.00000
  La3 La 0.33819 0.66181 0.86283 1.00000
  La4 La 0.97489 0.02511 0.76213 1.00000
  La5 La 0.02511 0.97489 0.23787 1.00000
  La6 La 0.68203 0.31797 0.55419 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.16534 0.83466 0.33740 1.00000
  Ru2 Ru 0.83466 0.16534 0.66260 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16147 0.83853 0.84101 1.00000
  I3 I 0.83853 0.16147 0.15899 1.00000
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