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In12Bi2Pb5

Alexandria ALEX

Alex-ID: agm005644977 · Space group: Immm (#71)

Basic Information

Formula
In12Bi2Pb5
Alex-ID
agm005644977
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
569.14
ų
Cell a
5.0902
Å
Cell b
12.4125
Å
Cell c
12.4125
Å
α angle
47.90
°
β angle
79.01
°
γ angle
79.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12Bi2Pb5
In
12.00 · 63.2%
Bi
2.00 · 10.5%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-58.5632
eV
Raw total energy
-58.5632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
9.4163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

In Bi Pb

Computed at

2023-06-27 14:17:07.633477

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: agm005644977).

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 agm005644977
data_agm005644977
_cell_length_a     5.09018
_cell_length_b     12.41253
_cell_length_c     12.41253
_cell_angle_alpha  47.90495
_cell_angle_beta   79.01030
_cell_angle_gamma  79.01030
_cell_volume       569.13687
_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 0.10226 0.89899 0.89899 1.00000
  In2 In 0.19980 0.54837 0.05221 1.00000
  In3 In 0.19980 0.05221 0.54837 1.00000
  In4 In 0.59663 0.64052 0.16379 1.00000
  In5 In 0.59663 0.16379 0.64052 1.00000
  In6 In 0.10362 0.40369 0.40369 1.00000
  In7 In 0.89638 0.59631 0.59631 1.00000
  In8 In 0.40337 0.35948 0.83621 1.00000
  In9 In 0.40337 0.83621 0.35948 1.00000
  In10 In 0.80020 0.45163 0.94779 1.00000
  In11 In 0.80020 0.94779 0.45163 1.00000
  In12 In 0.89774 0.10101 0.10101 1.00000
  Bi1 Bi 0.00000 0.25389 0.74611 1.00000
  Bi2 Bi 1.00000 0.74611 0.25389 1.00000
  Pb1 Pb 0.30952 0.19196 0.19196 1.00000
  Pb2 Pb 0.70151 0.30385 0.30385 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.29849 0.69615 0.69615 1.00000
  Pb5 Pb 0.69048 0.80804 0.80804 1.00000
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