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La2BiRu

Alexandria ALEX

Alex-ID: agm011726432 · Space group: Cc (#9)

Basic Information

Formula
La2BiRu
Alex-ID
agm011726432
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
235.84
ų
Cell a
8.1492
Å
Cell b
8.1492
Å
Cell c
6.1624
Å
α angle
80.15
°
β angle
80.15
°
γ angle
138.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BiRu
La
4.00 · 50.0%
Bi
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.5132
eV/atom
Corrected total energy
-50.1286
eV
Raw total energy
-50.1286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
7.2490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10500_spg15

Decomposition

La5(BiRu)2 LaBi Ru

Computed at

2024-04-17 02:40:36.682494

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: agm011726432).

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 agm011726432
data_agm011726432
_cell_length_a     8.14922
_cell_length_b     8.14922
_cell_length_c     6.16242
_cell_angle_alpha  80.14854
_cell_angle_beta   80.14854
_cell_angle_gamma  138.75480
_cell_volume       235.83518
_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 0.55128 0.67598 0.82153 1.00000
  La2 La 0.67598 0.55128 0.32153 1.00000
  La3 La 0.10564 0.42057 0.49507 1.00000
  La4 La 0.42057 0.10564 0.99507 1.00000
  Bi1 Bi 0.79989 0.08890 0.15482 1.00000
  Bi2 Bi 0.08890 0.79989 0.65482 1.00000
  Ru1 Ru 0.17010 0.15695 0.28876 1.00000
  Ru2 Ru 0.15695 0.17010 0.78876 1.00000
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