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Fe4CuPb

Alexandria ALEX

Alex-ID: agm013425504 · Space group: Immm (#71)

Basic Information

Formula
Fe4CuPb
Alex-ID
agm013425504
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.55
ų
Cell a
7.1037
Å
Cell b
7.1037
Å
Cell c
7.1037
Å
α angle
141.02
°
β angle
127.32
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4CuPb
Fe
8.00 · 66.7%
Cu
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4815
eV/atom
Formation energy
0.4815
eV/atom
Corrected total energy
-77.6603
eV
Raw total energy
-77.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.3107
Total magnetisation
20.8292
μB

Additional Information

Prototype ID

ABC4_1_spg15

Decomposition

Fe Cu Pb

Computed at

2024-05-29 00:48:18.100660

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: agm013425504).

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 agm013425504
data_agm013425504
_cell_length_a     7.10375
_cell_length_b     7.10375
_cell_length_c     7.10375
_cell_angle_alpha  141.02179
_cell_angle_beta   127.31952
_cell_angle_gamma  67.44038
_cell_volume       176.55173
_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 0.18035 0.68035 0.50000 1.00000
  Fe2 Fe 0.20380 0.89339 0.31040 1.00000
  Fe3 Fe 0.31728 0.50000 0.81728 1.00000
  Fe4 Fe 0.41701 0.10661 0.31040 1.00000
  Fe5 Fe 0.81965 0.31965 0.50000 1.00000
  Fe6 Fe 0.79620 0.10661 0.68960 1.00000
  Fe7 Fe 0.68272 0.50000 0.18272 1.00000
  Fe8 Fe 0.58299 0.89339 0.68960 1.00000
  Cu1 Cu 0.00000 0.23794 0.23794 1.00000
  Cu2 Cu 0.00000 0.76206 0.76206 1.00000
  Pb1 Pb 0.28761 0.28761 0.00000 1.00000
  Pb2 Pb 0.71239 0.71239 0.00000 1.00000
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