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FeCu2Pb

Alexandria ALEX

Alex-ID: agm002829697 · Space group: I-42d (#122)

Basic Information

Formula
FeCu2Pb
Alex-ID
agm002829697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.32
ų
Cell a
3.8667
Å
Cell b
3.8667
Å
Cell c
9.6466
Å
α angle
78.44
°
β angle
78.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu2Pb
Pb
2.00 · 25.0%
Fe
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6237
eV/atom
Formation energy
0.6237
eV/atom
Corrected total energy
-35.9926
eV
Raw total energy
-35.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.8746
Total magnetisation
5.3377
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Fe Cu Pb

Computed at

2017-01-18 09:29:15

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: agm002829697).

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 agm002829697
data_agm002829697
_cell_length_a     3.86670
_cell_length_b     3.86670
_cell_length_c     9.64664
_cell_angle_alpha  78.43867
_cell_angle_beta   78.43867
_cell_angle_gamma  90.00000
_cell_volume       138.31578
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 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
  Cu1 Cu 0.57920 0.12500 0.25000 1.00000
  Cu2 Cu 0.17080 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.42080 0.75000 1.00000
  Cu4 Cu 0.87500 0.82920 0.75000 1.00000
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