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La3(BiSb)2

Alexandria ALEX

Alex-ID: agm008770516 · Space group: I2_13 (#199)

Basic Information

Formula
La3(BiSb)2
Alex-ID
agm008770516
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
459.92
ų
Cell a
8.4224
Å
Cell b
8.4224
Å
Cell c
8.4224
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(BiSb)2
La
6.00 · 42.9%
Bi
4.00 · 28.6%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.9219
eV/atom
Corrected total energy
-74.4844
eV
Raw total energy
-74.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5455
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_1750_spg24

Decomposition

LaBi2 LaSb

Computed at

2024-04-23 20:32:58.788336

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: agm008770516).

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 agm008770516
data_agm008770516
_cell_length_a     8.42239
_cell_length_b     8.42239
_cell_length_c     8.42239
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       459.92265
_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 0.10983 0.75000 0.85983 1.00000
  La2 La 0.39017 0.25000 0.64017 1.00000
  La3 La 0.85983 0.10983 0.75000 1.00000
  La4 La 0.64017 0.39017 0.25000 1.00000
  La5 La 0.25000 0.64017 0.39017 1.00000
  La6 La 0.75000 0.85983 0.10983 1.00000
  Bi1 Bi 0.17245 0.17245 0.17245 1.00000
  Bi2 Bi 0.00000 0.32755 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.32755 1.00000
  Bi4 Bi 0.32755 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.84806 0.50000 1.00000
  Sb2 Sb 0.65194 0.65194 0.65194 1.00000
  Sb3 Sb 0.50000 0.00000 0.84806 1.00000
  Sb4 Sb 0.84806 0.50000 0.00000 1.00000
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