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AlPb4

Alexandria ALEX

Alex-ID: agm005529082 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
AlPb4
Alex-ID
agm005529082
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
628.25
ų
Cell a
9.3451
Å
Cell b
9.3451
Å
Cell c
9.3451
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPb4
Pb
16.00 · 80.0%
Al
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.2566
eV/atom
Corrected total energy
-69.1841
eV
Raw total energy
-69.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.1279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_263_spg197

Decomposition

Pb Al

Computed at

2023-08-15 21:20:01

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: agm005529082).

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 agm005529082
data_agm005529082
_cell_length_a     9.34511
_cell_length_b     9.34511
_cell_length_c     9.34511
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       628.24826
_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
  Pb1 Pb 0.58795 0.58795 0.58795 1.00000
  Pb2 Pb 0.41205 0.00000 0.00000 1.00000
  Pb3 Pb 1.00000 0.41205 1.00000 1.00000
  Pb4 Pb 1.00000 1.00000 0.41205 1.00000
  Pb5 Pb 0.68536 0.68536 1.00000 1.00000
  Pb6 Pb 0.31464 0.31464 0.00000 1.00000
  Pb7 Pb 0.68536 1.00000 0.68536 1.00000
  Pb8 Pb 0.31464 0.00000 0.31464 1.00000
  Pb9 Pb 1.00000 0.68536 0.68536 1.00000
  Pb10 Pb 0.00000 0.31464 0.31464 1.00000
  Pb11 Pb 0.25000 0.74999 0.50000 1.00000
  Pb12 Pb 0.75001 0.25000 0.50000 1.00000
  Pb13 Pb 0.74999 0.50000 0.25000 1.00000
  Pb14 Pb 0.25000 0.50000 0.75001 1.00000
  Pb15 Pb 0.50000 0.25000 0.74999 1.00000
  Pb16 Pb 0.50000 0.75001 0.25000 1.00000
  Al1 Al 0.27666 0.27666 0.27666 1.00000
  Al2 Al 0.72334 0.00000 0.00000 1.00000
  Al3 Al 1.00000 0.72334 1.00000 1.00000
  Al4 Al 1.00000 1.00000 0.72334 1.00000
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