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Bi12As4Pb

Alexandria ALEX

Alex-ID: agm099609403 · Space group: P1 (#1)

Basic Information

Formula
Bi12As4Pb
Alex-ID
agm099609403
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
551.84
ų
Cell a
6.2869
Å
Cell b
9.4889
Å
Cell c
9.6688
Å
α angle
92.82
°
β angle
88.92
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi12As4Pb
Bi
12.00 · 70.6%
As
4.00 · 23.5%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
0.0875
eV/atom
Corrected total energy
-67.3908
eV
Raw total energy
-67.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1003
eV
DOS at Fermi level
6.0804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_913_spg1

Decomposition

As2Pb3 Bi As

Computed at

2025-04-21 19:36:39

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: agm099609403).

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 agm099609403
data_agm099609403
_cell_length_a     6.28686
_cell_length_b     9.48891
_cell_length_c     9.66880
_cell_angle_alpha  92.81838
_cell_angle_beta   88.91787
_cell_angle_gamma  106.68499
_cell_volume       551.83705
_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
  Bi1 Bi 0.29295 0.01063 0.79498 1.00000
  Bi2 Bi 0.72337 0.90428 0.10172 1.00000
  Bi3 Bi 0.42205 0.37748 0.72752 1.00000
  Bi4 Bi 0.51426 0.43466 0.40171 1.00000
  Bi5 Bi 0.57876 0.52659 0.02180 1.00000
  Bi6 Bi 0.61273 0.78269 0.41550 1.00000
  Bi7 Bi 0.37277 0.19995 0.11455 1.00000
  Bi8 Bi 0.26016 0.06607 0.47020 1.00000
  Bi9 Bi 0.13452 0.63414 0.73199 1.00000
  Bi10 Bi 0.17097 0.81108 0.12271 1.00000
  Bi11 Bi 0.81150 0.19402 0.75801 1.00000
  Bi12 Bi 0.97666 0.38372 0.34850 1.00000
  As1 As 0.94199 0.22385 0.08846 1.00000
  As2 As 0.83349 0.11091 0.47518 1.00000
  As3 As 0.02531 0.52226 0.00190 1.00000
  As4 As 0.15394 0.75740 0.41172 1.00000
  Pb1 Pb 0.67456 0.81026 0.76353 1.00000
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