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In3BiPb3

Alexandria ALEX

Alex-ID: agm005876868 · Space group: R-3 (#148)

Basic Information

Formula
In3BiPb3
Alex-ID
agm005876868
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
442.84
ų
Cell a
8.4998
Å
Cell b
8.4997
Å
Cell c
8.4998
Å
α angle
60.88
°
β angle
60.88
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3BiPb3
In
6.00 · 42.9%
Bi
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0898
eV/atom
Corrected total energy
-45.3720
eV
Raw total energy
-45.3720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_478_spg148

Decomposition

In Bi Pb

Computed at

2023-08-06 00:14:31.704983

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: agm005876868).

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 agm005876868
data_agm005876868
_cell_length_a     8.49975
_cell_length_b     8.49969
_cell_length_c     8.49984
_cell_angle_alpha  60.88188
_cell_angle_beta   60.88153
_cell_angle_gamma  60.88115
_cell_volume       442.84382
_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 0.55994 0.26876 0.06803 1.00000
  In2 In 0.26877 0.06802 0.55994 1.00000
  In3 In 0.06802 0.55994 0.26876 1.00000
  In4 In 0.93198 0.44006 0.73124 1.00000
  In5 In 0.73123 0.93198 0.44006 1.00000
  In6 In 0.44006 0.73124 0.93197 1.00000
  Bi1 Bi 0.42082 0.42082 0.42082 1.00000
  Bi2 Bi 0.57918 0.57918 0.57918 1.00000
  Pb1 Pb 0.88015 0.33945 0.17332 1.00000
  Pb2 Pb 0.17333 0.88015 0.33945 1.00000
  Pb3 Pb 0.33945 0.17333 0.88015 1.00000
  Pb4 Pb 0.66055 0.82667 0.11985 1.00000
  Pb5 Pb 0.82667 0.11985 0.66055 1.00000
  Pb6 Pb 0.11985 0.66055 0.82668 1.00000
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