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Fe4Pb

Alexandria ALEX

Alex-ID: agm005409449 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Pb
Alex-ID
agm005409449
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.64
ų
Cell a
5.8361
Å
Cell b
5.8361
Å
Cell c
5.8361
Å
α angle
142.05
°
β angle
142.05
°
γ angle
54.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Pb
Fe
4.00 · 80.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5318
eV/atom
Formation energy
0.5318
eV/atom
Corrected total energy
-34.9003
eV
Raw total energy
-34.9003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
7.1582
Total magnetisation
8.1172
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Pb Fe

Computed at

2023-03-17 15:27:55.051279

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: agm005409449).

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 agm005409449
data_agm005409449
_cell_length_a     5.83607
_cell_length_b     5.83607
_cell_length_c     5.83607
_cell_angle_alpha  142.05144
_cell_angle_beta   142.05144
_cell_angle_gamma  54.75133
_cell_volume       74.64306
_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
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Fe3 Fe 0.61529 0.61529 0.00000 1.00000
  Fe4 Fe 0.38471 0.38471 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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