Navigation

HEAS Data Platform · Materials Science Database

La8BiSb5

Alexandria ALEX

Alex-ID: agm006108366 · Space group: I-4 (#82)

Basic Information

Formula
La8BiSb5
Alex-ID
agm006108366
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
460.83
ų
Cell a
8.4279
Å
Cell b
8.4279
Å
Cell c
8.4279
Å
α angle
109.44
°
β angle
109.53
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8BiSb5
La
8.00 · 57.1%
Bi
1.00 · 7.1%
Sb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.1048
eV/atom
Corrected total energy
-79.3792
eV
Raw total energy
-79.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8241
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

La5Bi3 La4Sb3 LaBi

Computed at

2023-08-11 06:37:00.161166

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: agm006108366).

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 agm006108366
data_agm006108366
_cell_length_a     8.42791
_cell_length_b     8.42791
_cell_length_c     8.42791
_cell_angle_alpha  109.44047
_cell_angle_beta   109.53276
_cell_angle_gamma  109.44046
_cell_volume       460.82632
_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 0.12469 0.75576 0.02082 1.00000
  La2 La 0.97918 0.10388 0.73494 1.00000
  La3 La 0.76287 0.24722 0.37166 1.00000
  La4 La 0.62834 0.39121 0.87556 1.00000
  La5 La 0.48435 0.60879 0.23713 1.00000
  La6 La 0.63107 0.89612 0.87531 1.00000
  La7 La 0.26506 0.24424 0.36893 1.00000
  La8 La 0.12444 0.75278 0.51565 1.00000
  Bi1 Bi 0.25000 0.50000 0.75000 1.00000
  Sb1 Sb 0.00265 0.37782 0.12767 1.00000
  Sb2 Sb 0.87233 0.87498 0.25016 1.00000
  Sb3 Sb 0.74984 0.62218 0.62483 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  Sb5 Sb 0.37517 0.12502 0.99735 1.00000
Get direct link