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La4Ru2I3

Alexandria ALEX

Alex-ID: agm005688230 · Space group: C2/m (#12)

Basic Information

Formula
La4Ru2I3
Alex-ID
agm005688230
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.67
ų
Cell a
4.0884
Å
Cell b
8.5801
Å
Cell c
9.6509
Å
α angle
110.36
°
β angle
77.77
°
γ angle
76.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ru2I3
La
4.00 · 44.4%
Ru
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.7176
eV/atom
Corrected total energy
-49.3698
eV
Raw total energy
-49.3698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

La2RuI La3RuI3 Ru

Computed at

2023-06-28 04:31:50.365280

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: agm005688230).

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 agm005688230
data_agm005688230
_cell_length_a     4.08842
_cell_length_b     8.58014
_cell_length_c     9.65087
_cell_angle_alpha  110.35633
_cell_angle_beta   77.77121
_cell_angle_gamma  76.21680
_cell_volume       291.67124
_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 0.68937 0.22358 0.39769 1.00000
  La2 La 0.31063 0.77642 0.60231 1.00000
  La3 La 0.45750 0.23508 0.84993 1.00000
  La4 La 0.54250 0.76492 0.15007 1.00000
  Ru1 Ru 0.70067 0.00022 0.59844 1.00000
  Ru2 Ru 0.29933 0.99978 0.40156 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.11790 0.49738 0.26683 1.00000
  I3 I 0.88210 0.50262 0.73317 1.00000
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