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In4Bi3Pb

Alexandria ALEX

Alex-ID: agm006035643 · Space group: P-1 (#2)

Basic Information

Formula
In4Bi3Pb
Alex-ID
agm006035643
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.63
ų
Cell a
3.4114
Å
Cell b
6.3527
Å
Cell c
11.7345
Å
α angle
71.18
°
β angle
90.73
°
γ angle
91.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Bi3Pb
Pb
1.00 · 12.5%
Bi
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
0.0479
eV/atom
Corrected total energy
-26.0467
eV
Raw total energy
-26.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1265_spg10

Decomposition

In Bi Pb

Computed at

2023-09-26 20:35:30.482561

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: agm006035643).

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 agm006035643
data_agm006035643
_cell_length_a     3.41143
_cell_length_b     6.35270
_cell_length_c     11.73445
_cell_angle_alpha  71.17563
_cell_angle_beta   90.72958
_cell_angle_gamma  91.35165
_cell_volume       240.63385
_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
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.30593 0.07974 0.26601 1.00000
  Bi3 Bi 0.69407 0.92026 0.73399 1.00000
  In1 In 0.27812 0.40732 0.74541 1.00000
  In2 In 0.72188 0.59268 0.25459 1.00000
  In3 In 0.78536 0.73492 0.50141 1.00000
  In4 In 0.21464 0.26508 0.49859 1.00000
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