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La3BiRu

Alexandria ALEX

Alex-ID: agm003136559 · Space group: R-3 (#148)

Basic Information

Formula
La3BiRu
Alex-ID
agm003136559
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
327.00
ų
Cell a
7.3037
Å
Cell b
7.3037
Å
Cell c
7.3037
Å
α angle
68.90
°
β angle
68.90
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3BiRu
Ru
2.00 · 20.0%
Bi
2.00 · 20.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3233
eV/atom
Formation energy
-0.3120
eV/atom
Corrected total energy
-58.9978
eV
Raw total energy
-58.9978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7301
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_727_spg2

Decomposition

La3BiRu

Computed at

2016-03-02 08:30:40

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: agm003136559).

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 agm003136559
data_agm003136559
_cell_length_a     7.30369
_cell_length_b     7.30369
_cell_length_c     7.30369
_cell_angle_alpha  68.89681
_cell_angle_beta   68.89681
_cell_angle_gamma  68.89681
_cell_volume       327.00261
_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
  Ru1 Ru 0.08913 0.08913 0.08913 1.00000
  Ru2 Ru 0.91087 0.91087 0.91087 1.00000
  Bi1 Bi 0.38215 0.38215 0.38215 1.00000
  Bi2 Bi 0.61785 0.61785 0.61785 1.00000
  La1 La 0.43175 0.03286 0.79473 1.00000
  La2 La 0.03286 0.79473 0.43175 1.00000
  La3 La 0.20527 0.56825 0.96714 1.00000
  La4 La 0.96714 0.20527 0.56825 1.00000
  La5 La 0.56825 0.96714 0.20527 1.00000
  La6 La 0.79473 0.43175 0.03286 1.00000
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