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Fe2SnSb

Alexandria ALEX

Alex-ID: agm002829193 · Space group: I-42d (#122)

Basic Information

Formula
Fe2SnSb
Alex-ID
agm002829193
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.87
ų
Cell a
7.1372
Å
Cell b
7.1372
Å
Cell c
5.9224
Å
α angle
52.95
°
β angle
52.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SnSb
Sb
2.00 · 25.0%
Sn
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6413
eV/atom
Formation energy
0.6295
eV/atom
Corrected total energy
-45.0650
eV
Raw total energy
-45.0650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.4993
Total magnetisation
10.9711
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

FeSn Fe FeSb2

Computed at

2017-01-21 12:35:18

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: agm002829193).

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 agm002829193
data_agm002829193
_cell_length_a     7.13718
_cell_length_b     7.13718
_cell_length_c     5.92238
_cell_angle_alpha  52.94654
_cell_angle_beta   52.94654
_cell_angle_gamma  90.00000
_cell_volume       157.87042
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.63185 0.12500 0.25000 1.00000
  Fe2 Fe 0.11815 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.36815 0.75000 1.00000
  Fe4 Fe 0.87500 0.88185 0.75000 1.00000
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