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In8Bi4Pb3

Alexandria ALEX

Alex-ID: agm005704908 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
In8Bi4Pb3
Alex-ID
agm005704908
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
935.15
ų
Cell a
10.9765
Å
Cell b
10.9765
Å
Cell c
10.9765
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Bi4Pb3
In
16.00 · 53.3%
Bi
8.00 · 26.7%
Pb
6.00 · 20.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
0.1238
eV/atom
Corrected total energy
-93.8969
eV
Raw total energy
-93.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

In Bi Pb

Computed at

2023-06-29 18:07:11.226952

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: agm005704908).

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 agm005704908
data_agm005704908
_cell_length_a     10.97654
_cell_length_b     10.97654
_cell_length_c     10.97654
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       935.15083
_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
  In1 In 0.64270 0.11910 0.11910 1.00000
  In2 In 0.35730 0.88090 0.88090 1.00000
  In3 In 0.11910 0.11910 0.64270 1.00000
  In4 In 0.11910 0.11910 0.11910 1.00000
  In5 In 0.88090 0.88090 0.35730 1.00000
  In6 In 0.88090 0.88090 0.88090 1.00000
  In7 In 0.11910 0.64270 0.11910 1.00000
  In8 In 0.88090 0.35730 0.88090 1.00000
  In9 In 0.99752 0.33416 0.33416 1.00000
  In10 In 0.00248 0.66584 0.66584 1.00000
  In11 In 0.33416 0.33416 0.99752 1.00000
  In12 In 0.33416 0.33416 0.33416 1.00000
  In13 In 0.66584 0.66584 0.00248 1.00000
  In14 In 0.66584 0.66584 0.66584 1.00000
  In15 In 0.33416 0.99752 0.33416 1.00000
  In16 In 0.66584 0.00248 0.66584 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.50000 0.50000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
  Bi7 Bi 0.00000 0.50000 0.00000 1.00000
  Bi8 Bi 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.71222 0.71222 0.28778 1.00000
  Pb2 Pb 0.28778 0.28778 0.71222 1.00000
  Pb3 Pb 0.71222 0.28778 0.28778 1.00000
  Pb4 Pb 0.28778 0.71222 0.71222 1.00000
  Pb5 Pb 0.71222 0.28778 0.71222 1.00000
  Pb6 Pb 0.28778 0.71222 0.28778 1.00000
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