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Fe3Sn2

Alexandria ALEX

Alex-ID: agm005505264 · Space group: R-3m (#166)

Basic Information

Formula
Fe3Sn2
Alex-ID
agm005505264
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.89
ų
Cell a
7.2752
Å
Cell b
7.2752
Å
Cell c
7.2752
Å
α angle
42.93
°
β angle
42.93
°
γ angle
42.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Sn2
Fe
6.00 · 60.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-66.7673
eV
Raw total energy
-66.7673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.2819
Total magnetisation
12.2661
μB

Additional Information

Prototype ID

A2B3_138_spg166

Decomposition

FeSn Fe

Computed at

2023-03-20 05:45:58.084646

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: agm005505264).

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 agm005505264
data_agm005505264
_cell_length_a     7.27516
_cell_length_b     7.27516
_cell_length_c     7.27516
_cell_angle_alpha  42.93004
_cell_angle_beta   42.93004
_cell_angle_gamma  42.93004
_cell_volume       161.88809
_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 0.60645 0.12791 0.60645 1.00000
  Fe2 Fe 0.60645 0.60645 0.12791 1.00000
  Fe3 Fe 0.12791 0.60645 0.60645 1.00000
  Fe4 Fe 0.87209 0.39355 0.39355 1.00000
  Fe5 Fe 0.39355 0.87209 0.39355 1.00000
  Fe6 Fe 0.39355 0.39355 0.87209 1.00000
  Sn1 Sn 0.10558 0.10558 0.10558 1.00000
  Sn2 Sn 0.89442 0.89442 0.89442 1.00000
  Sn3 Sn 0.33069 0.33069 0.33069 1.00000
  Sn4 Sn 0.66931 0.66931 0.66931 1.00000
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