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OsCl5F2

Alexandria ALEX

Alex-ID: agm006019764 · Space group: P1 (#1)

Basic Information

Formula
OsCl5F2
Alex-ID
agm006019764
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.86
ų
Cell a
6.9869
Å
Cell b
6.5200
Å
Cell c
7.6301
Å
α angle
56.95
°
β angle
55.37
°
γ angle
79.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsCl5F2
Os
1.00 · 12.5%
Cl
5.00 · 62.5%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-1.0216
eV/atom
Corrected total energy
-28.5131
eV
Raw total energy
-28.5131
eV

Electronic Structure

Indirect band gap
0.7390
eV
Direct band gap
0.7496
eV
DOS at Fermi level
-0.2567
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C5_1160_spg1

Decomposition

Os(ClF3)2 OsCl6 Cl5F

Computed at

2023-09-08 16:25:28

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: agm006019764).

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 agm006019764
data_agm006019764
_cell_length_a     6.98688
_cell_length_b     6.52001
_cell_length_c     7.63006
_cell_angle_alpha  56.95290
_cell_angle_beta   55.37324
_cell_angle_gamma  79.26916
_cell_volume       235.86009
_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 0.08583 0.08071 0.84512 1.00000
  Cl1 Cl 0.79125 0.76274 0.09093 1.00000
  Cl2 Cl 0.91323 0.45665 0.67857 1.00000
  Cl3 Cl 0.35405 0.86455 0.90194 1.00000
  Cl4 Cl 0.94577 0.12911 0.17139 1.00000
  Cl5 Cl 0.22012 0.08755 0.49025 1.00000
  F1 F 0.27586 0.42672 0.60989 1.00000
  F2 F 0.63689 0.41496 0.76592 1.00000
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