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Al3In3Pb2

Alexandria ALEX

Alex-ID: agm009373333 · Space group: Immm (#71)

Basic Information

Formula
Al3In3Pb2
Alex-ID
agm009373333
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.58
ų
Cell a
11.8222
Å
Cell b
11.8222
Å
Cell c
11.8222
Å
α angle
163.65
°
β angle
154.58
°
γ angle
30.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In3Pb2
Al
3.00 · 37.5%
In
3.00 · 37.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-25.7428
eV
Raw total energy
-25.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
4.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Al In Pb

Computed at

2024-06-24 11:53:13.194834

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: agm009373333).

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 agm009373333
data_agm009373333
_cell_length_a     11.82218
_cell_length_b     11.82218
_cell_length_c     11.82218
_cell_angle_alpha  163.65053
_cell_angle_beta   154.57574
_cell_angle_gamma  30.37706
_cell_volume       199.57868
_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
  Al1 Al 0.40348 0.90348 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.59652 0.09652 0.50000 1.00000
  In1 In 0.87533 0.37533 0.50000 1.00000
  In2 In 0.12467 0.62467 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.71469 0.71469 0.00000 1.00000
  Pb2 Pb 0.28531 0.28531 0.00000 1.00000
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