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La4IrRu

Alexandria ALEX

Alex-ID: agm005458239 · Space group: F-43m (#216)

Basic Information

Formula
La4IrRu
Alex-ID
agm005458239
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
155.27
ų
Cell a
6.0330
Å
Cell b
6.0330
Å
Cell c
6.0330
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4IrRu
La
4.00 · 66.7%
Ir
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2988
eV/atom
Formation energy
0.8397
eV/atom
Corrected total energy
-32.8085
eV
Raw total energy
-32.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1537
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La5Ir3 La7Ru3

Computed at

2023-03-21 19:15:26.093551

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: agm005458239).

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 agm005458239
data_agm005458239
_cell_length_a     6.03303
_cell_length_b     6.03303
_cell_length_c     6.03303
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       155.27106
_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 0.87515 0.37495 0.37495 1.00000
  La2 La 0.37495 0.37495 0.87515 1.00000
  La3 La 0.37495 0.87515 0.37495 1.00000
  La4 La 0.37495 0.37495 0.37495 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
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