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In3(BiPb)4

Alexandria ALEX

Alex-ID: agm009643553 · Space group: P-1 (#2)

Basic Information

Formula
In3(BiPb)4
Alex-ID
agm009643553
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.73
ų
Cell a
3.4324
Å
Cell b
5.2965
Å
Cell c
19.2031
Å
α angle
81.53
°
β angle
96.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(BiPb)4
In
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
0.0367
eV/atom
Corrected total energy
-38.2623
eV
Raw total energy
-38.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

In Bi Pb

Computed at

2024-03-17 06:43:43.740354

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: agm009643553).

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 agm009643553
data_agm009643553
_cell_length_a     3.43241
_cell_length_b     5.29648
_cell_length_c     19.20315
_cell_angle_alpha  81.53026
_cell_angle_beta   96.92211
_cell_angle_gamma  89.99065
_cell_volume       342.72611
_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 0.51102 0.63428 0.72826 1.00000
  In2 In 0.48898 0.36572 0.27174 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.46152 0.54410 0.90845 1.00000
  Bi2 Bi 0.53848 0.45590 0.09155 1.00000
  Bi3 Bi 0.96939 0.82431 0.35846 1.00000
  Bi4 Bi 0.03061 0.17569 0.64154 1.00000
  Pb1 Pb 0.05541 0.09068 0.82045 1.00000
  Pb2 Pb 0.73722 0.27335 0.45339 1.00000
  Pb3 Pb 0.26278 0.72665 0.54661 1.00000
  Pb4 Pb 0.94459 0.90932 0.17955 1.00000
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