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Os(OF)2

Alexandria ALEX

Alex-ID: agm005507898 · Space group: P-1 (#2)

Basic Information

Formula
Os(OF)2
Alex-ID
agm005507898
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.76
ų
Cell a
5.8751
Å
Cell b
5.5317
Å
Cell c
4.9938
Å
α angle
89.71
°
β angle
102.52
°
γ angle
100.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(OF)2
Os
2.00 · 20.0%
O
4.00 · 40.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
-1.5505
eV/atom
Corrected total energy
-63.4794
eV
Raw total energy
-60.6702
eV

Electronic Structure

Indirect band gap
0.1819
eV
Direct band gap
0.1819
eV
DOS at Fermi level
2.0467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2190_spg2

Decomposition

OsO3 Os2(OF2)3

Computed at

2023-03-20 15:41:47.317922

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: agm005507898).

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 agm005507898
data_agm005507898
_cell_length_a     5.87510
_cell_length_b     5.53169
_cell_length_c     4.99378
_cell_angle_alpha  89.71402
_cell_angle_beta   102.52466
_cell_angle_gamma  100.35199
_cell_volume       155.75544
_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 0.12001 0.43114 0.25096 1.00000
  Os2 Os 0.87999 0.56886 0.74904 1.00000
  O1 O 0.67468 0.68286 0.87817 1.00000
  O2 O 0.15378 0.41435 0.62517 1.00000
  O3 O 0.84622 0.58565 0.37483 1.00000
  O4 O 0.32532 0.31714 0.12183 1.00000
  F1 F 0.30088 0.75519 0.30354 1.00000
  F2 F 0.90055 0.13031 0.20540 1.00000
  F3 F 0.09945 0.86969 0.79460 1.00000
  F4 F 0.69912 0.24481 0.69646 1.00000
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