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FePb2

Alexandria ALEX

Alex-ID: agm002150488 · Space group: I4/mcm (#140)

Basic Information

Formula
FePb2
Alex-ID
agm002150488
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
136.64
ų
Cell a
5.6896
Å
Cell b
5.6896
Å
Cell c
5.6896
Å
α angle
103.61
°
β angle
103.61
°
γ angle
121.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePb2
Pb
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
0.3076
eV/atom
Corrected total energy
-29.9133
eV
Raw total energy
-29.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.5784
Total magnetisation
-4.8663
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Pb Fe

Computed at

2018-05-23 21:51:38

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: agm002150488).

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 agm002150488
data_agm002150488
_cell_length_a     5.68957
_cell_length_b     5.68957
_cell_length_c     5.68957
_cell_angle_alpha  103.61229
_cell_angle_beta   103.61229
_cell_angle_gamma  121.95809
_cell_volume       136.64306
_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
  Pb1 Pb 0.16289 0.66289 0.82578 1.00000
  Pb2 Pb 0.66289 0.83711 0.50000 1.00000
  Pb3 Pb 0.83711 0.33711 0.17422 1.00000
  Pb4 Pb 0.33711 0.16289 0.50000 1.00000
  Fe1 Fe 0.25000 0.25000 0.00000 1.00000
  Fe2 Fe 0.75000 0.75000 0.00000 1.00000
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