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OsClF8

Alexandria ALEX

Alex-ID: agm005220066 · Space group: P1 (#1)

Basic Information

Formula
OsClF8
Alex-ID
agm005220066
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.60
ų
Cell a
5.2071
Å
Cell b
5.5829
Å
Cell c
6.3218
Å
α angle
91.03
°
β angle
90.95
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsClF8
Os
1.00 · 10.0%
Cl
1.00 · 10.0%
F
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-1.7431
eV/atom
Corrected total energy
-41.2786
eV
Raw total energy
-41.2786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
12.8684
Total magnetisation
3.1028
μB

Additional Information

Prototype ID

ABC8_36_spg1

Decomposition

OsF6 Os(ClF3)2 ClF3

Computed at

2023-04-21 07:11:34.866643

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: agm005220066).

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 agm005220066
data_agm005220066
_cell_length_a     5.20709
_cell_length_b     5.58288
_cell_length_c     6.32177
_cell_angle_alpha  91.03231
_cell_angle_beta   90.95349
_cell_angle_gamma  92.05504
_cell_volume       183.60168
_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 0.50789 0.49689 0.51111 1.00000
  Cl1 Cl 0.00087 0.97946 0.01171 1.00000
  F1 F 0.70580 0.78386 0.51936 1.00000
  F2 F 0.31130 0.20931 0.50285 1.00000
  F3 F 0.69644 0.84099 0.02113 1.00000
  F4 F 0.24623 0.19763 0.00115 1.00000
  F5 F 0.72273 0.37519 0.30327 1.00000
  F6 F 0.29280 0.61929 0.71794 1.00000
  F7 F 0.72135 0.37376 0.72121 1.00000
  F8 F 0.29399 0.62052 0.30206 1.00000
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