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La8Bi5Se

Alexandria ALEX

Alex-ID: agm006103003 · Space group: I-4 (#82)

Basic Information

Formula
La8Bi5Se
Alex-ID
agm006103003
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
465.69
ų
Cell a
8.4578
Å
Cell b
8.4578
Å
Cell c
8.4578
Å
α angle
109.85
°
β angle
108.72
°
γ angle
109.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Bi5Se
La
8.00 · 57.1%
Bi
5.00 · 35.7%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-1.0203
eV/atom
Corrected total energy
-76.5989
eV
Raw total energy
-76.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7027
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

La5Bi3 LaBi LaSe

Computed at

2023-08-11 07:26:01.281144

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: agm006103003).

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 agm006103003
data_agm006103003
_cell_length_a     8.45783
_cell_length_b     8.45783
_cell_length_c     8.45783
_cell_angle_alpha  109.84898
_cell_angle_beta   108.71831
_cell_angle_gamma  109.84899
_cell_volume       465.69250
_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 0.12908 0.73020 0.00580 1.00000
  La2 La 0.99420 0.12328 0.72439 1.00000
  La3 La 0.76979 0.25164 0.37626 1.00000
  La4 La 0.62374 0.39352 0.87538 1.00000
  La5 La 0.48185 0.60648 0.23021 1.00000
  La6 La 0.60111 0.87672 0.87092 1.00000
  La7 La 0.27561 0.26980 0.39889 1.00000
  La8 La 0.12462 0.74836 0.51815 1.00000
  Bi1 Bi 0.99266 0.36278 0.11920 1.00000
  Bi2 Bi 0.88080 0.87345 0.24358 1.00000
  Bi3 Bi 0.75642 0.63722 0.62987 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.37013 0.12655 0.00734 1.00000
  Se1 Se 0.25000 0.50000 0.75000 1.00000
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