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SrOsCl6

Alexandria ALEX

Alex-ID: agm075661815 · Space group: C2/c (#15)

Basic Information

Formula
SrOsCl6
Alex-ID
agm075661815
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.10
ų
Cell a
6.4851
Å
Cell b
6.4851
Å
Cell c
10.3206
Å
α angle
88.00
°
β angle
92.00
°
γ angle
96.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrOsCl6
Sr
2.00 · 12.5%
Os
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.6096
eV/atom
Corrected total energy
-66.6379
eV
Raw total energy
-66.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
8.2889
Total magnetisation
4.0011
μB

Additional Information

Prototype ID

ABC6_561_spg15

Decomposition

OsCl4 SrCl2

Computed at

2025-01-09 03:14:28

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: agm075661815).

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 agm075661815
data_agm075661815
_cell_length_a     6.48507
_cell_length_b     6.48507
_cell_length_c     10.32058
_cell_angle_alpha  87.99672
_cell_angle_beta   92.00328
_cell_angle_gamma  96.11461
_cell_volume       431.09798
_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
  Sr1 Sr 0.02872 0.02872 0.25000 1.00000
  Sr2 Sr 0.97128 0.97128 0.75000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.34292 0.28755 0.42231 1.00000
  Cl2 Cl 0.65708 0.71245 0.57769 1.00000
  Cl3 Cl 0.28755 0.34292 0.07769 1.00000
  Cl4 Cl 0.71245 0.65708 0.92231 1.00000
  Cl5 Cl 0.45267 0.08767 0.71597 1.00000
  Cl6 Cl 0.54733 0.91233 0.28403 1.00000
  Cl7 Cl 0.08767 0.45267 0.78403 1.00000
  Cl8 Cl 0.91233 0.54733 0.21597 1.00000
  Cl9 Cl 0.19635 0.82945 0.99857 1.00000
  Cl10 Cl 0.80365 0.17055 0.00143 1.00000
  Cl11 Cl 0.82945 0.19635 0.50143 1.00000
  Cl12 Cl 0.17055 0.80365 0.49857 1.00000
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