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In7Bi5Pb

Alexandria ALEX

Alex-ID: agm006084331 · Space group: Imm2 (#44)

Basic Information

Formula
In7Bi5Pb
Alex-ID
agm006084331
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
398.64
ų
Cell a
4.9964
Å
Cell b
9.2574
Å
Cell c
9.2574
Å
α angle
87.31
°
β angle
74.80
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Bi5Pb
In
7.00 · 53.8%
Bi
5.00 · 38.5%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
0.0609
eV/atom
Corrected total energy
-41.7089
eV
Raw total energy
-41.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
6.2289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_123_spg44

Decomposition

In Bi Pb

Computed at

2023-08-07 22:14:16.605920

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: agm006084331).

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 agm006084331
data_agm006084331
_cell_length_a     4.99644
_cell_length_b     9.25744
_cell_length_c     9.25744
_cell_angle_alpha  87.31394
_cell_angle_beta   74.79616
_cell_angle_gamma  74.79616
_cell_volume       398.63602
_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 0.69921 0.37310 0.37310 1.00000
  In2 In 0.44498 0.62984 0.62984 1.00000
  In3 In 0.07261 0.37218 0.62846 1.00000
  In4 In 0.07261 0.62846 0.37218 1.00000
  In5 In 0.35977 0.21248 0.21248 1.00000
  In6 In 0.58171 0.78607 0.20329 1.00000
  In7 In 0.58171 0.20329 0.78607 1.00000
  Bi1 Bi 0.27912 0.99189 0.60909 1.00000
  Bi2 Bi 0.89145 0.99927 0.37565 1.00000
  Bi3 Bi 0.27912 0.60909 0.99189 1.00000
  Bi4 Bi 0.89145 0.37565 0.99927 1.00000
  Bi5 Bi 0.76790 0.81557 0.81557 1.00000
  Pb1 Pb 0.07837 0.00311 0.00311 1.00000
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