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La3Bi2Ru

Alexandria ALEX

Alex-ID: agm011728131 · Space group: C2/m (#12)

Basic Information

Formula
La3Bi2Ru
Alex-ID
agm011728131
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.89
ų
Cell a
4.8981
Å
Cell b
9.7605
Å
Cell c
9.6044
Å
α angle
109.83
°
β angle
104.78
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Bi2Ru
La
6.00 · 50.0%
Bi
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.6503
eV/atom
Corrected total energy
-71.4440
eV
Raw total energy
-71.4440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
6.7158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5490_spg12

Decomposition

La5(BiRu)2 LaBi Ru

Computed at

2024-04-17 04:46:46.053793

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: agm011728131).

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 agm011728131
data_agm011728131
_cell_length_a     4.89815
_cell_length_b     9.76052
_cell_length_c     9.60435
_cell_angle_alpha  109.82500
_cell_angle_beta   104.78088
_cell_angle_gamma  104.52121
_cell_volume       387.89112
_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 0.66753 0.74764 0.08708 1.00000
  La2 La 0.96078 0.71747 0.70430 1.00000
  La3 La 0.62756 0.17975 0.57559 1.00000
  La4 La 0.03922 0.28253 0.29570 1.00000
  La5 La 0.33247 0.25236 0.91292 1.00000
  La6 La 0.37244 0.82025 0.42441 1.00000
  Bi1 Bi 0.33709 0.00817 0.16575 1.00000
  Bi2 Bi 0.33520 0.46929 0.70122 1.00000
  Bi3 Bi 0.66480 0.53071 0.29878 1.00000
  Bi4 Bi 0.66291 0.99183 0.83425 1.00000
  Ru1 Ru 0.07991 0.99916 0.66129 1.00000
  Ru2 Ru 0.92009 0.00084 0.33871 1.00000
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