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In2Bi5Pb4

Alexandria ALEX

Alex-ID: agm005676091 · Space group: C2/m (#12)

Basic Information

Formula
In2Bi5Pb4
Alex-ID
agm005676091
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.36
ų
Cell a
6.5456
Å
Cell b
6.5457
Å
Cell c
9.4496
Å
α angle
71.14
°
β angle
71.14
°
γ angle
79.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Bi5Pb4
In
2.00 · 18.2%
Bi
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-38.7699
eV
Raw total energy
-38.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_899_spg12

Decomposition

In Bi Pb

Computed at

2023-06-21 15:45:58.637424

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: agm005676091).

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 agm005676091
data_agm005676091
_cell_length_a     6.54564
_cell_length_b     6.54566
_cell_length_c     9.44960
_cell_angle_alpha  71.13582
_cell_angle_beta   71.13599
_cell_angle_gamma  79.80480
_cell_volume       361.35956
_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 0.16650 0.16650 0.86493 1.00000
  In2 In 0.83350 0.83350 0.13507 1.00000
  Bi1 Bi 0.70846 0.23088 0.77815 1.00000
  Bi2 Bi 0.29154 0.76912 0.22185 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.23088 0.70846 0.77815 1.00000
  Bi5 Bi 0.76912 0.29154 0.22185 1.00000
  Pb1 Pb 0.33197 0.33197 0.49160 1.00000
  Pb2 Pb 0.66803 0.66803 0.50840 1.00000
  Pb3 Pb 0.68562 0.68562 0.87966 1.00000
  Pb4 Pb 0.31438 0.31438 0.12034 1.00000
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