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In5(BiPb2)2

Alexandria ALEX

Alex-ID: agm005644257 · Space group: P-1 (#2)

Basic Information

Formula
In5(BiPb2)2
Alex-ID
agm005644257
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.36
ų
Cell a
4.7909
Å
Cell b
8.2418
Å
Cell c
10.3515
Å
α angle
122.30
°
β angle
103.65
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(BiPb2)2
In
5.00 · 45.5%
Bi
2.00 · 18.2%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-36.0559
eV
Raw total energy
-36.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

In Bi Pb

Computed at

2023-06-21 18:45:16.693643

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: agm005644257).

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 agm005644257
data_agm005644257
_cell_length_a     4.79090
_cell_length_b     8.24176
_cell_length_c     10.35155
_cell_angle_alpha  122.30231
_cell_angle_beta   103.65256
_cell_angle_gamma  90.32750
_cell_volume       331.36410
_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 0.13286 0.10109 0.26377 1.00000
  In2 In 0.86714 0.89891 0.73623 1.00000
  In3 In 0.23385 0.81054 0.46117 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.76615 0.18946 0.53883 1.00000
  Bi1 Bi 0.61293 0.76206 0.21169 1.00000
  Bi2 Bi 0.38707 0.23794 0.78831 1.00000
  Pb1 Pb 0.68254 0.46775 0.36334 1.00000
  Pb2 Pb 0.03482 0.36008 0.07531 1.00000
  Pb3 Pb 0.31746 0.53225 0.63666 1.00000
  Pb4 Pb 0.96518 0.63992 0.92469 1.00000
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