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In3Bi3Pb4

Alexandria ALEX

Alex-ID: agm005682834 · Space group: I2_12_12_1 (#24)

Alexandria Database API

Basic Information

Formula
In3Bi3Pb4
Alex-ID
agm005682834
Elements
3
Sites
20
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
645.83
ų
Cell a
9.4890
Å
Cell b
9.4890
Å
Cell c
9.4890
Å
α angle
113.21
°
β angle
115.01
°
γ angle
100.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Bi3Pb4
In
6.00 · 30.0%
Bi
6.00 · 30.0%
Pb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-68.0975
eV
Raw total energy
-68.0975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
10.7948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

In Bi Pb

Computed at

2023-06-29 11:40:44.471893

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: agm005682834).

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 agm005682834
data_agm005682834
_cell_length_a     9.48897
_cell_length_b     9.48897
_cell_length_c     9.48897
_cell_angle_alpha  113.21410
_cell_angle_beta   115.01100
_cell_angle_gamma  100.54687
_cell_volume       645.82564
_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 0.64322 0.75000 0.89322 1.00000
  In2 In 0.85678 0.25000 0.60678 1.00000
  In3 In 0.09846 0.34846 0.25000 1.00000
  In4 In 0.40154 0.15154 0.75000 1.00000
  In5 In 0.25000 0.93590 0.18590 1.00000
  In6 In 0.75000 0.56410 0.31410 1.00000
  Bi1 Bi 0.16069 0.75000 0.41069 1.00000
  Bi2 Bi 0.33931 0.25000 0.08931 1.00000
  Bi3 Bi 0.59821 0.84821 0.25000 1.00000
  Bi4 Bi 0.90179 0.65179 0.75000 1.00000
  Bi5 Bi 0.25000 0.40082 0.65082 1.00000
  Bi6 Bi 0.75000 0.09918 0.84918 1.00000
  Pb1 Pb 0.99295 0.00496 0.32136 1.00000
  Pb2 Pb 0.50705 0.32841 0.51201 1.00000
  Pb3 Pb 0.68360 0.17159 0.17864 1.00000
  Pb4 Pb 0.98112 0.96435 0.67204 1.00000
  Pb5 Pb 0.81640 0.49504 0.98799 1.00000
  Pb6 Pb 0.51888 0.69092 0.48323 1.00000
  Pb7 Pb 0.20768 0.53565 0.01677 1.00000
  Pb8 Pb 0.29232 0.80908 0.82796 1.00000
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