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Os(S3Cl4)2

Alexandria ALEX

Alex-ID: agm005997558 · Space group: P-1 (#2)

Basic Information

Formula
Os(S3Cl4)2
Alex-ID
agm005997558
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
477.20
ų
Cell a
7.2345
Å
Cell b
7.2272
Å
Cell c
9.9202
Å
α angle
76.79
°
β angle
76.81
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(S3Cl4)2
Os
1.00 · 6.7%
S
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.6501
eV/atom
Corrected total energy
-55.7766
eV
Raw total energy
-51.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.4894
Total magnetisation
5.1002
μB

Additional Information

Prototype ID

AB6C8_291_spg2

Decomposition

SCl OsS2 OsCl4

Computed at

2023-08-31 17:30:31.586946

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: agm005997558).

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 agm005997558
data_agm005997558
_cell_length_a     7.23449
_cell_length_b     7.22721
_cell_length_c     9.92020
_cell_angle_alpha  76.79399
_cell_angle_beta   76.80560
_cell_angle_gamma  100.12770
_cell_volume       477.19890
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.03440 0.56401 0.57830 1.00000
  S2 S 0.42598 0.95430 0.44170 1.00000
  S3 S 0.52425 0.38974 0.97190 1.00000
  S4 S 0.47575 0.61026 0.02810 1.00000
  S5 S 0.57402 0.04570 0.55830 1.00000
  S6 S 0.96560 0.43599 0.42170 1.00000
  Cl1 Cl 0.11272 0.77304 0.89272 1.00000
  Cl2 Cl 0.20085 0.95403 0.15164 1.00000
  Cl3 Cl 0.25216 0.24982 0.83175 1.00000
  Cl4 Cl 0.84286 0.73567 0.57663 1.00000
  Cl5 Cl 0.15714 0.26433 0.42337 1.00000
  Cl6 Cl 0.74784 0.75018 0.16825 1.00000
  Cl7 Cl 0.79915 0.04597 0.84836 1.00000
  Cl8 Cl 0.88728 0.22696 0.10728 1.00000
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