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Re6SnS8

Alexandria ALEX

Alex-ID: agm066415927 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Re6SnS8
Alex-ID
agm066415927
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
266.07
ų
Cell a
6.4319
Å
Cell b
6.4319
Å
Cell c
6.4319
Å
α angle
90.32
°
β angle
90.32
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re6SnS8
Re
6.00 · 40.0%
Sn
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.6428
eV/atom
Corrected total energy
-121.3533
eV
Raw total energy
-116.0456
eV

Electronic Structure

Indirect band gap
0.0255
eV
Direct band gap
0.0949
eV
DOS at Fermi level
4.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

SnS Re ReS2

Computed at

2024-10-07 09:09:55.300570

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: agm066415927).

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 agm066415927
data_agm066415927
_cell_length_a     6.43192
_cell_length_b     6.43192
_cell_length_c     6.43192
_cell_angle_alpha  90.32035
_cell_angle_beta   90.32035
_cell_angle_gamma  90.32035
_cell_volume       266.07369
_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
  Re1 Re 0.77808 0.58558 0.43381 1.00000
  Re2 Re 0.58558 0.43381 0.77808 1.00000
  Re3 Re 0.43381 0.77808 0.58558 1.00000
  Re4 Re 0.22192 0.41442 0.56619 1.00000
  Re5 Re 0.41442 0.56619 0.22192 1.00000
  Re6 Re 0.56619 0.22192 0.41442 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75716 0.75716 0.75716 1.00000
  S2 S 0.24284 0.24284 0.24284 1.00000
  S3 S 0.25195 0.63940 0.87848 1.00000
  S4 S 0.63940 0.87848 0.25195 1.00000
  S5 S 0.87848 0.25195 0.63940 1.00000
  S6 S 0.74805 0.36060 0.12152 1.00000
  S7 S 0.36060 0.12152 0.74805 1.00000
  S8 S 0.12152 0.74805 0.36060 1.00000
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