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Al4Fe3Pb

Alexandria ALEX

Alex-ID: agm012439900 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Fe3Pb
Alex-ID
agm012439900
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.91
ų
Cell a
7.8348
Å
Cell b
7.8348
Å
Cell c
7.8348
Å
α angle
150.14
°
β angle
150.14
°
γ angle
42.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Fe3Pb
Al
4.00 · 50.0%
Fe
3.00 · 37.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2697
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-44.2807
eV
Raw total energy
-44.2807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.7410
Total magnetisation
1.8916
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Al2Fe AlFe Pb

Computed at

2024-05-28 06:47:49.931511

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: agm012439900).

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 agm012439900
data_agm012439900
_cell_length_a     7.83478
_cell_length_b     7.83478
_cell_length_c     7.83478
_cell_angle_alpha  150.14028
_cell_angle_beta   150.14028
_cell_angle_gamma  42.73553
_cell_volume       118.91209
_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 0.34486 0.84486 0.50000 1.00000
  Al2 Al 0.65514 0.15514 0.50000 1.00000
  Al3 Al 0.15514 0.65514 0.50000 1.00000
  Al4 Al 0.84486 0.34486 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75360 0.75360 0.00000 1.00000
  Fe3 Fe 0.24640 0.24640 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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