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FeSn2Se

Alexandria ALEX

Alex-ID: agm002830482 · Space group: I-42d (#122)

Basic Information

Formula
FeSn2Se
Alex-ID
agm002830482
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
234.96
ų
Cell a
6.2402
Å
Cell b
6.2402
Å
Cell c
7.4751
Å
α angle
65.33
°
β angle
65.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSn2Se
Sn
4.00 · 50.0%
Se
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5466
eV/atom
Formation energy
0.3281
eV/atom
Corrected total energy
-37.2929
eV
Raw total energy
-37.2929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
8.7693
Total magnetisation
4.1264
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeSn SnSe

Computed at

2023-03-25 13:46:24.164533

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: agm002830482).

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 agm002830482
data_agm002830482
_cell_length_a     6.24021
_cell_length_b     6.24021
_cell_length_c     7.47509
_cell_angle_alpha  65.32944
_cell_angle_beta   65.32944
_cell_angle_gamma  90.00000
_cell_volume       234.95751
_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
  Sn1 Sn 0.58520 0.12500 0.25000 1.00000
  Sn2 Sn 0.16480 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.41480 0.75000 1.00000
  Sn4 Sn 0.87500 0.83520 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 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
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