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FeSnS

Alexandria ALEX

Alex-ID: agm002129773 · Space group: Cm (#8)

Basic Information

Formula
FeSnS
Alex-ID
agm002129773
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.21
ų
Cell a
3.2023
Å
Cell b
6.2558
Å
Cell c
6.1928
Å
α angle
101.32
°
β angle
104.97
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSnS
S
2.00 · 33.3%
Sn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-35.3003
eV
Raw total energy
-33.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.4148
Total magnetisation
3.5122
μB

Additional Information

Prototype ID

ABC_7118_spg8

Decomposition

Sn FeS

Computed at

2021-11-16 20:50:27

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: agm002129773).

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 agm002129773
data_agm002129773
_cell_length_a     3.20232
_cell_length_b     6.25581
_cell_length_c     6.19284
_cell_angle_alpha  101.31536
_cell_angle_beta   104.97409
_cell_angle_gamma  104.80306
_cell_volume       111.21062
_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 0.70008 0.60297 0.69681 1.00000
  S2 S 0.01263 0.14971 0.77610 1.00000
  Sn1 Sn 0.32202 0.28334 0.25296 1.00000
  Sn2 Sn 0.08100 0.78955 0.27218 1.00000
  Fe1 Fe 0.28521 0.53550 0.93413 1.00000
  Fe2 Fe 0.36499 0.88806 0.74241 1.00000
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