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LaY5Bi6

Alexandria ALEX

Alex-ID: agm032128809 · Space group: C2/m (#12)

Basic Information

Formula
LaY5Bi6
Alex-ID
agm032128809
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.18
ų
Cell a
10.1039
Å
Cell b
10.1039
Å
Cell c
9.0430
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY5Bi6
La
1.00 · 8.3%
Y
5.00 · 41.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.9195
eV/atom
Corrected total energy
-71.5623
eV
Raw total energy
-71.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
1.7196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

YBi LaBi

Computed at

2025-02-03 09:43:12

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: agm032128809).

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 agm032128809
data_agm032128809
_cell_length_a     10.10389
_cell_length_b     10.10389
_cell_length_c     9.04297
_cell_angle_alpha  77.04687
_cell_angle_beta   102.95313
_cell_angle_gamma  154.11856
_cell_volume       392.17655
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83465 0.16535 0.16834 1.00000
  Y3 Y 0.16535 0.83465 0.83166 1.00000
  Y4 Y 0.83235 0.16765 0.66566 1.00000
  Y5 Y 0.16765 0.83235 0.33434 1.00000
  Bi1 Bi 0.32973 0.67027 0.91493 1.00000
  Bi2 Bi 0.66664 0.33336 0.58300 1.00000
  Bi3 Bi 0.67027 0.32973 0.08507 1.00000
  Bi4 Bi 0.00087 0.99913 0.25893 1.00000
  Bi5 Bi 0.99913 0.00087 0.74107 1.00000
  Bi6 Bi 0.33336 0.66664 0.41700 1.00000
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