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Sn6OsS2

Alexandria ALEX

Alex-ID: agm097226595 · Space group: P1 (#1)

Basic Information

Formula
Sn6OsS2
Alex-ID
agm097226595
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.82
ų
Cell a
5.1120
Å
Cell b
5.3212
Å
Cell c
9.5533
Å
α angle
86.31
°
β angle
95.62
°
γ angle
82.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6OsS2
Sn
6.00 · 66.7%
Os
1.00 · 11.1%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.1488
eV/atom
Corrected total energy
-44.8408
eV
Raw total energy
-43.5139
eV

Electronic Structure

Indirect band gap
0.1293
eV
Direct band gap
0.3016
eV
DOS at Fermi level
0.6357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6266_spg1

Decomposition

Sn Os SnS

Computed at

2025-04-07 06:55:22

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: agm097226595).

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 agm097226595
data_agm097226595
_cell_length_a     5.11197
_cell_length_b     5.32119
_cell_length_c     9.55326
_cell_angle_alpha  86.30720
_cell_angle_beta   95.61617
_cell_angle_gamma  82.81842
_cell_volume       255.81548
_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
  Sn1 Sn 0.49330 0.50172 0.96904 1.00000
  Sn2 Sn 0.59752 0.48240 0.53065 1.00000
  Sn3 Sn 0.00558 0.53415 0.23639 1.00000
  Sn4 Sn 0.13535 0.37581 0.73113 1.00000
  Sn5 Sn 0.52036 0.02303 0.28105 1.00000
  Sn6 Sn 0.56092 0.93601 0.77556 1.00000
  Os1 Os 0.50627 0.52805 0.24697 1.00000
  S1 S 0.88937 0.15730 0.93425 1.00000
  S2 S 0.79134 0.96153 0.54495 1.00000
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