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In4Bi4Pb3

Alexandria ALEX

Alex-ID: agm005693034 · Space group: P-1 (#2)

Basic Information

Formula
In4Bi4Pb3
Alex-ID
agm005693034
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.53
ų
Cell a
3.4307
Å
Cell b
5.9732
Å
Cell c
17.8144
Å
α angle
105.49
°
β angle
100.81
°
γ angle
98.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Bi4Pb3
In
4.00 · 36.4%
Bi
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-37.2160
eV
Raw total energy
-37.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
4.8278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_208_spg2

Decomposition

In Bi Pb

Computed at

2023-06-29 22:36:34.717859

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: agm005693034).

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 agm005693034
data_agm005693034
_cell_length_a     3.43073
_cell_length_b     5.97325
_cell_length_c     17.81441
_cell_angle_alpha  105.48886
_cell_angle_beta   100.81462
_cell_angle_gamma  98.03607
_cell_volume       338.53083
_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 0.80327 0.54104 0.08545 1.00000
  In2 In 0.19624 0.45890 0.91437 1.00000
  In3 In 0.71713 0.82988 0.63516 1.00000
  In4 In 0.28308 0.17019 0.36497 1.00000
  Bi1 Bi 0.67921 0.08992 0.18249 1.00000
  Bi2 Bi 0.03128 0.28485 0.54703 1.00000
  Bi3 Bi 0.96850 0.71527 0.45303 1.00000
  Bi4 Bi 0.32115 0.91010 0.81755 1.00000
  Pb1 Pb 0.51061 0.63820 0.26240 1.00000
  Pb2 Pb 0.48927 0.36183 0.73756 1.00000
  Pb3 Pb 0.00010 0.99996 0.99999 1.00000
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