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Fe2NiPb

Alexandria ALEX

Alex-ID: agm002829006 · Space group: I-42d (#122)

Basic Information

Formula
Fe2NiPb
Alex-ID
agm002829006
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.52
ų
Cell a
3.7390
Å
Cell b
3.7390
Å
Cell c
9.2223
Å
α angle
78.30
°
β angle
78.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiPb
Pb
2.00 · 25.0%
Ni
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8221
eV/atom
Formation energy
0.7915
eV/atom
Corrected total energy
-46.5032
eV
Raw total energy
-46.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
14.3363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FeNi Fe Pb

Computed at

2017-01-21 01:15:08

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: agm002829006).

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 agm002829006
data_agm002829006
_cell_length_a     3.73899
_cell_length_b     3.73899
_cell_length_c     9.22232
_cell_angle_alpha  78.30428
_cell_angle_beta   78.30428
_cell_angle_gamma  90.00000
_cell_volume       123.51698
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.52443 0.12500 0.25000 1.00000
  Fe2 Fe 0.22557 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.47557 0.75000 1.00000
  Fe4 Fe 0.87500 0.77443 0.75000 1.00000
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