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Os2(ClF)5

Alexandria ALEX

Alex-ID: agm005654042 · Space group: P1 (#1)

Basic Information

Formula
Os2(ClF)5
Alex-ID
agm005654042
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.81
ų
Cell a
3.5297
Å
Cell b
7.6789
Å
Cell c
15.6617
Å
α angle
42.18
°
β angle
88.80
°
γ angle
104.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2(ClF)5
Os
2.00 · 16.7%
Cl
5.00 · 41.7%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.5212
eV/atom
Formation energy
-0.9489
eV/atom
Corrected total energy
-47.2181
eV
Raw total energy
-47.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2280
eV
DOS at Fermi level
3.0841
Total magnetisation
2.6362
μB

Additional Information

Prototype ID

A2B5C5_144_spg1

Decomposition

OsCl5 OsCl2F3

Computed at

2023-06-19 06:46:17.949160

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: agm005654042).

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 agm005654042
data_agm005654042
_cell_length_a     3.52965
_cell_length_b     7.67891
_cell_length_c     15.66168
_cell_angle_alpha  42.18166
_cell_angle_beta   88.79591
_cell_angle_gamma  104.12369
_cell_volume       262.81011
_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 0.19427 0.27017 0.82871 1.00000
  Os2 Os 0.84137 0.66785 0.24751 1.00000
  Cl1 Cl 0.61670 0.27697 0.46935 1.00000
  Cl2 Cl 0.86122 0.57002 0.74489 1.00000
  Cl3 Cl 0.26896 0.52581 0.21571 1.00000
  Cl4 Cl 0.24977 0.34382 0.66549 1.00000
  Cl5 Cl 0.11077 0.14247 0.02473 1.00000
  F1 F 0.47373 0.71862 0.50553 1.00000
  F2 F 0.96527 0.84280 0.81392 1.00000
  F3 F 0.41064 0.80210 0.26674 1.00000
  F4 F 0.54881 0.01169 0.91366 1.00000
  F5 F 0.45848 0.82768 0.80376 1.00000
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