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Os2Cl6F

Alexandria ALEX

Alex-ID: agm005652272 · Space group: C2/c (#15)

Basic Information

Formula
Os2Cl6F
Alex-ID
agm005652272
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
498.82
ų
Cell a
8.2048
Å
Cell b
8.2048
Å
Cell c
9.8478
Å
α angle
69.64
°
β angle
69.64
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2Cl6F
Os
4.00 · 22.2%
Cl
12.00 · 66.7%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.8548
eV/atom
Corrected total energy
-78.1931
eV
Raw total energy
-78.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
12.7561
Total magnetisation
1.5247
μB

Additional Information

Prototype ID

AB2C6_2359_spg15

Decomposition

Os(ClF)2 OsCl4 Os

Computed at

2023-07-14 16:22:45.849884

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: agm005652272).

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 agm005652272
data_agm005652272
_cell_length_a     8.20479
_cell_length_b     8.20479
_cell_length_c     9.84784
_cell_angle_alpha  69.63912
_cell_angle_beta   69.63912
_cell_angle_gamma  109.46618
_cell_volume       498.81568
_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 0.88741 0.38398 0.24424 1.00000
  Os2 Os 0.61602 0.11259 0.25576 1.00000
  Os3 Os 0.11259 0.61602 0.75576 1.00000
  Os4 Os 0.38398 0.88741 0.74424 1.00000
  Cl1 Cl 0.45581 0.79484 0.50449 1.00000
  Cl2 Cl 0.20516 0.54419 0.99551 1.00000
  Cl3 Cl 0.54419 0.20516 0.49551 1.00000
  Cl4 Cl 0.79484 0.45581 0.00449 1.00000
  Cl5 Cl 0.35126 0.02660 0.90447 1.00000
  Cl6 Cl 0.97340 0.64874 0.59553 1.00000
  Cl7 Cl 0.64874 0.97340 0.09553 1.00000
  Cl8 Cl 0.02660 0.35126 0.40447 1.00000
  Cl9 Cl 0.88345 0.66284 0.23018 1.00000
  Cl10 Cl 0.33716 0.11655 0.26982 1.00000
  Cl11 Cl 0.11655 0.33716 0.76982 1.00000
  Cl12 Cl 0.66284 0.88345 0.73018 1.00000
  F1 F 0.88151 0.11849 0.25000 1.00000
  F2 F 0.11849 0.88151 0.75000 1.00000
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