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FeCoPb2

Alexandria ALEX

Alex-ID: agm002829658 · Space group: I-42d (#122)

Basic Information

Formula
FeCoPb2
Alex-ID
agm002829658
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.00
ų
Cell a
7.0520
Å
Cell b
7.0520
Å
Cell c
5.9019
Å
α angle
53.31
°
β angle
53.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoPb2
Pb
4.00 · 50.0%
Co
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0389
eV/atom
Formation energy
1.0147
eV/atom
Corrected total energy
-37.8890
eV
Raw total energy
-37.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.0219
Total magnetisation
0.4290
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

FeCo Pb

Computed at

2016-12-28 16:19:53

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: agm002829658).

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 agm002829658
data_agm002829658
_cell_length_a     7.05198
_cell_length_b     7.05198
_cell_length_c     5.90189
_cell_angle_alpha  53.31367
_cell_angle_beta   53.31367
_cell_angle_gamma  90.00000
_cell_volume       157.00283
_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 0.62927 0.12500 0.25000 1.00000
  Pb2 Pb 0.12073 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.37073 0.75000 1.00000
  Pb4 Pb 0.87500 0.87927 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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