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OsS5I3

Alexandria ALEX

Alex-ID: agm072225239 · Space group: P1 (#1)

Basic Information

Formula
OsS5I3
Alex-ID
agm072225239
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.32
ų
Cell a
3.8158
Å
Cell b
7.4178
Å
Cell c
12.6282
Å
α angle
82.22
°
β angle
80.02
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsS5I3
Os
1.00 · 11.1%
S
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-38.8349
eV
Raw total energy
-35.5176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1555_spg1

Decomposition

S5I3 OsS2 I

Computed at

2024-09-24 23:05:59.943150

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: agm072225239).

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 agm072225239
data_agm072225239
_cell_length_a     3.81581
_cell_length_b     7.41784
_cell_length_c     12.62823
_cell_angle_alpha  82.21590
_cell_angle_beta   80.01772
_cell_angle_gamma  74.23542
_cell_volume       337.31505
_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
  Os1 Os 0.92359 0.12375 0.97370 1.00000
  S1 S 0.50225 0.92993 0.97971 1.00000
  S2 S 0.92196 0.92138 0.83102 1.00000
  S3 S 0.83123 0.10171 0.16494 1.00000
  S4 S 0.98223 0.82423 0.21148 1.00000
  S5 S 0.93063 0.18555 0.78056 1.00000
  I1 I 0.88928 0.79314 0.41405 1.00000
  I2 I 0.76424 0.71347 0.65830 1.00000
  I3 I 0.25459 0.40684 0.98624 1.00000
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