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Fe2Pb

Alexandria ALEX

Alex-ID: agm005510367 · Space group: Pnma (#62)

Basic Information

Formula
Fe2Pb
Alex-ID
agm005510367
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
201.92
ų
Cell a
4.1270
Å
Cell b
5.5235
Å
Cell c
8.8582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pb
Pb
4.00 · 33.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4734
eV/atom
Formation energy
0.4734
eV/atom
Corrected total energy
-76.8535
eV
Raw total energy
-76.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.2278
Total magnetisation
19.8489
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Pb Fe

Computed at

2023-04-06 13:41:37

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: agm005510367).

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 agm005510367
data_agm005510367
_cell_length_a     4.12698
_cell_length_b     5.52346
_cell_length_c     8.85821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.92485
_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 0.25000 0.65284 0.38523 1.00000
  Pb2 Pb 0.75000 0.84716 0.88523 1.00000
  Pb3 Pb 0.25000 0.15284 0.11477 1.00000
  Pb4 Pb 0.75000 0.34716 0.61477 1.00000
  Fe1 Fe 0.25000 0.01472 0.69706 1.00000
  Fe2 Fe 0.75000 0.48528 0.19706 1.00000
  Fe3 Fe 0.25000 0.51472 0.80294 1.00000
  Fe4 Fe 0.75000 0.98528 0.30294 1.00000
  Fe5 Fe 0.25000 0.14505 0.43733 1.00000
  Fe6 Fe 0.75000 0.35495 0.93733 1.00000
  Fe7 Fe 0.25000 0.64505 0.06267 1.00000
  Fe8 Fe 0.75000 0.85495 0.56267 1.00000
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