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AlPb3

Alexandria ALEX

Alex-ID: agm005491818 · Space group: I4/mmm (#139)

Basic Information

Formula
AlPb3
Alex-ID
agm005491818
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.08
ų
Cell a
10.5500
Å
Cell b
10.5500
Å
Cell c
10.5500
Å
α angle
153.71
°
β angle
153.71
°
γ angle
37.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPb3
Al
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
0.1768
eV/atom
Corrected total energy
-28.3265
eV
Raw total energy
-28.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
5.1046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Pb Al

Computed at

2023-03-18 08:18:28.422769

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: agm005491818).

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 agm005491818
data_agm005491818
_cell_length_a     10.55003
_cell_length_b     10.55003
_cell_length_c     10.55003
_cell_angle_alpha  153.70582
_cell_angle_beta   153.70582
_cell_angle_gamma  37.52734
_cell_volume       230.08199
_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 0.62436 0.62436 0.00000 1.00000
  Al2 Al 0.37564 0.37564 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.75000 0.25000 0.50000 1.00000
  Pb4 Pb 0.25000 0.75000 0.50000 1.00000
  Pb5 Pb 0.87516 0.87516 0.00000 1.00000
  Pb6 Pb 0.12484 0.12484 0.00000 1.00000
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