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Os2SCl8

Alexandria ALEX

Alex-ID: agm005963661 · Space group: C2/m (#12)

Basic Information

Formula
Os2SCl8
Alex-ID
agm005963661
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.29
ų
Cell a
7.0326
Å
Cell b
7.0326
Å
Cell c
7.3465
Å
α angle
91.32
°
β angle
91.32
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2SCl8
Os
2.00 · 18.2%
S
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.8173
eV/atom
Corrected total energy
-45.6080
eV
Raw total energy
-44.9445
eV

Electronic Structure

Indirect band gap
0.2391
eV
Direct band gap
0.3069
eV
DOS at Fermi level
2.2520
Total magnetisation
2.0111
μB

Additional Information

Prototype ID

AB2C8_411_spg12

Decomposition

SCl OsS2 OsCl4

Computed at

2023-10-01 05:36:11

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: agm005963661).

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 agm005963661
data_agm005963661
_cell_length_a     7.03256
_cell_length_b     7.03256
_cell_length_c     7.34652
_cell_angle_alpha  91.31527
_cell_angle_beta   91.31527
_cell_angle_gamma  105.83585
_cell_volume       349.29258
_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 0.90669 0.90669 0.26003 1.00000
  Os2 Os 0.09331 0.09331 0.73997 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89134 0.30196 0.70800 1.00000
  Cl2 Cl 0.69804 0.10866 0.29200 1.00000
  Cl3 Cl 0.83189 0.83189 0.58476 1.00000
  Cl4 Cl 0.16811 0.16811 0.41524 1.00000
  Cl5 Cl 0.30196 0.89134 0.70800 1.00000
  Cl6 Cl 0.10866 0.69804 0.29200 1.00000
  Cl7 Cl 0.64280 0.64280 0.18738 1.00000
  Cl8 Cl 0.35720 0.35720 0.81262 1.00000
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