Navigation

HEAS Data Platform · Materials Science Database

FeSnPb2

Alexandria ALEX

Alex-ID: agm002830516 · Space group: I-42d (#122)

Basic Information

Formula
FeSnPb2
Alex-ID
agm002830516
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
211.70
ų
Cell a
4.3997
Å
Cell b
4.3997
Å
Cell c
11.3701
Å
α angle
78.84
°
β angle
78.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSnPb2
Pb
4.00 · 50.0%
Sn
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5701
eV/atom
Formation energy
0.5692
eV/atom
Corrected total energy
-35.2106
eV
Raw total energy
-35.2106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0170
Total magnetisation
5.8076
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FeSn Pb

Computed at

2016-12-28 22:55:37

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: agm002830516).

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 agm002830516
data_agm002830516
_cell_length_a     4.39970
_cell_length_b     4.39970
_cell_length_c     11.37006
_cell_angle_alpha  78.84419
_cell_angle_beta   78.84419
_cell_angle_gamma  90.00000
_cell_volume       211.69561
_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 0.61602 0.12500 0.25000 1.00000
  Pb2 Pb 0.13398 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.38398 0.75000 1.00000
  Pb4 Pb 0.87500 0.86602 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 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
Get direct link