Navigation

HEAS Data Platform · Materials Science Database

OsSCl

Alexandria ALEX

Alex-ID: agm002129459 · Space group: Cm (#8)

Basic Information

Formula
OsSCl
Alex-ID
agm002129459
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.11
ų
Cell a
6.5845
Å
Cell b
3.1883
Å
Cell c
6.3580
Å
α angle
90.00
°
β angle
107.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsSCl
S
2.00 · 33.3%
Os
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.4849
eV/atom
Corrected total energy
-36.1315
eV
Raw total energy
-34.8046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.0959
Total magnetisation
0.5188
μB

Additional Information

Prototype ID

ABC_1184_spg160

Decomposition

OsS2 Os OsCl4

Computed at

2021-11-16 17:44:44

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: agm002129459).

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 agm002129459
data_agm002129459
_cell_length_a     6.58450
_cell_length_b     3.18828
_cell_length_c     6.35800
_cell_angle_alpha  90.00000
_cell_angle_beta   107.75935
_cell_angle_gamma  90.00000
_cell_volume       127.11439
_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
  S1 S 0.50964 0.00000 0.20251 1.00000
  S2 S 0.50964 0.50000 0.70251 1.00000
  Os1 Os 0.69007 0.00000 0.94621 1.00000
  Os2 Os 0.69007 0.50000 0.44621 1.00000
  Cl1 Cl 0.95278 0.00000 0.71922 1.00000
  Cl2 Cl 0.95278 0.50000 0.21922 1.00000
Get direct link