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FeSnS

Alexandria ALEX

Alex-ID: agm002129772 · Space group: Cm (#8)

Basic Information

Formula
FeSnS
Alex-ID
agm002129772
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
215.93
ų
Cell a
5.6530
Å
Cell b
3.2001
Å
Cell c
12.1451
Å
α angle
90.00
°
β angle
100.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSnS
S
4.00 · 33.3%
Sn
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1914
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-70.8503
eV
Raw total energy
-68.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.2098
Total magnetisation
5.8702
μB

Additional Information

Prototype ID

ABC_4173_spg8

Decomposition

Sn FeS

Computed at

2021-11-17 09:27:15

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: agm002129772).

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 agm002129772
data_agm002129772
_cell_length_a     5.65302
_cell_length_b     3.20009
_cell_length_c     12.14512
_cell_angle_alpha  90.00000
_cell_angle_beta   100.64043
_cell_angle_gamma  90.00000
_cell_volume       215.92941
_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
  S1 S 0.68854 0.00000 0.29525 1.00000
  S2 S 0.68854 0.50000 0.79525 1.00000
  S3 S 0.77770 0.00000 0.56017 1.00000
  S4 S 0.77770 0.50000 0.06017 1.00000
  Sn1 Sn 0.23667 0.00000 0.16521 1.00000
  Sn2 Sn 0.23667 0.50000 0.66521 1.00000
  Sn3 Sn 0.27715 0.00000 0.92728 1.00000
  Sn4 Sn 0.27715 0.50000 0.42728 1.00000
  Fe1 Fe 0.92856 0.00000 0.74182 1.00000
  Fe2 Fe 0.92856 0.50000 0.24182 1.00000
  Fe3 Fe 0.76598 0.00000 0.93482 1.00000
  Fe4 Fe 0.76598 0.50000 0.43482 1.00000
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