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Th2FeSn2S6O

Alexandria ALEX

Alex-ID: agm011127553 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Th2FeSn2S6O
Alex-ID
agm011127553
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
588.03
ų
Cell a
9.0891
Å
Cell b
9.0891
Å
Cell c
7.1180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2FeSn2S6O
Th
4.00 · 16.7%
Fe
2.00 · 8.3%
Sn
4.00 · 16.7%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
-1.6033
eV/atom
Corrected total energy
-160.5523
eV
Raw total energy
-145.7202
eV

Electronic Structure

Indirect band gap
0.4227
eV
Direct band gap
0.5894
eV
DOS at Fermi level
-0.0565
Total magnetisation
7.9956
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

ThS2 ThSO SnS FeS

Computed at

2024-03-07 12:01:31.501009

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: agm011127553).

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 agm011127553
data_agm011127553
_cell_length_a     9.08909
_cell_length_b     9.08909
_cell_length_c     7.11797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.02698
_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
  Th1 Th 0.34834 0.15166 0.01212 1.00000
  Th2 Th 0.84834 0.34834 0.98788 1.00000
  Th3 Th 0.15166 0.65166 0.98788 1.00000
  Th4 Th 0.65166 0.84834 0.01212 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.11763 0.38237 0.42994 1.00000
  Sn2 Sn 0.88237 0.61763 0.42994 1.00000
  Sn3 Sn 0.61763 0.11763 0.57006 1.00000
  Sn4 Sn 0.38237 0.88237 0.57006 1.00000
  S1 S 0.42993 0.65414 0.76363 1.00000
  S2 S 0.57007 0.34586 0.76363 1.00000
  S3 S 0.65414 0.57007 0.23637 1.00000
  S4 S 0.34586 0.42993 0.23637 1.00000
  S5 S 0.15414 0.92993 0.76363 1.00000
  S6 S 0.07007 0.15414 0.23637 1.00000
  S7 S 0.92993 0.84586 0.23637 1.00000
  S8 S 0.84586 0.07007 0.76363 1.00000
  S9 S 0.84909 0.65091 0.82327 1.00000
  S10 S 0.34909 0.84909 0.17673 1.00000
  S11 S 0.65091 0.15091 0.17673 1.00000
  S12 S 0.15091 0.34909 0.82327 1.00000
  O1 O 0.00000 0.50000 0.14238 1.00000
  O2 O 0.50000 0.00000 0.85762 1.00000
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