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OsS4Cl

Alexandria ALEX

Alex-ID: agm005924902 · Space group: P-1 (#2)

Basic Information

Formula
OsS4Cl
Alex-ID
agm005924902
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.98
ų
Cell a
6.4649
Å
Cell b
8.7217
Å
Cell c
7.1059
Å
α angle
116.75
°
β angle
93.45
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsS4Cl
Os
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.5915
eV/atom
Corrected total energy
-65.0850
eV
Raw total energy
-59.7773
eV

Electronic Structure

Indirect band gap
1.1815
eV
Direct band gap
1.1914
eV
DOS at Fermi level
-0.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3534_spg2

Decomposition

SCl S8Cl OsS2

Computed at

2023-07-31 11:27:03.885064

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: agm005924902).

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 agm005924902
data_agm005924902
_cell_length_a     6.46494
_cell_length_b     8.72172
_cell_length_c     7.10591
_cell_angle_alpha  116.75196
_cell_angle_beta   93.44904
_cell_angle_gamma  111.32981
_cell_volume       320.97595
_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 0.78418 0.96574 0.00889 1.00000
  Os2 Os 0.21580 0.03426 0.99112 1.00000
  S1 S 0.09369 0.27742 0.18220 1.00000
  S2 S 0.02890 0.90207 0.19820 1.00000
  S3 S 0.46746 0.94701 0.76810 1.00000
  S4 S 0.53251 0.05299 0.23190 1.00000
  S5 S 0.90628 0.72258 0.81781 1.00000
  S6 S 0.52032 0.22499 0.91164 1.00000
  S7 S 0.47965 0.77501 0.08836 1.00000
  S8 S 0.97108 0.09793 0.80181 1.00000
  Cl1 Cl 0.18855 0.37772 0.54165 1.00000
  Cl2 Cl 0.81142 0.62228 0.45835 1.00000
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