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Os(Br3F)2

Alexandria ALEX

Alex-ID: agm005659438 · Space group: P2_1/c (#14)

Basic Information

Formula
Os(Br3F)2
Alex-ID
agm005659438
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
567.56
ų
Cell a
7.5710
Å
Cell b
7.7974
Å
Cell c
10.2248
Å
α angle
109.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(Br3F)2
Os
2.00 · 11.1%
Br
12.00 · 66.7%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-58.5877
eV
Raw total energy
-58.5877
eV

Electronic Structure

Indirect band gap
0.4039
eV
Direct band gap
0.4700
eV
DOS at Fermi level
-0.1913
Total magnetisation
4.1156
μB

Additional Information

Prototype ID

AB2C6_2348_spg14

Decomposition

OsBr2F3 OsBr4 Br

Computed at

2023-07-14 19:41:37.970375

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: agm005659438).

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 agm005659438
data_agm005659438
_cell_length_a     7.57095
_cell_length_b     7.79736
_cell_length_c     10.22482
_cell_angle_alpha  109.90083
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.56092
_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 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.19687 0.04666 0.74698 1.00000
  Br2 Br 0.28794 0.33210 0.46392 1.00000
  Br3 Br 0.31410 0.77375 0.01399 1.00000
  Br4 Br 0.81410 0.22625 0.48601 1.00000
  Br5 Br 0.78794 0.66790 0.03608 1.00000
  Br6 Br 0.69687 0.95334 0.75302 1.00000
  Br7 Br 0.80313 0.95334 0.25302 1.00000
  Br8 Br 0.71206 0.66790 0.53608 1.00000
  Br9 Br 0.68590 0.22625 0.98601 1.00000
  Br10 Br 0.18590 0.77375 0.51399 1.00000
  Br11 Br 0.21206 0.33210 0.96392 1.00000
  Br12 Br 0.30313 0.04666 0.24698 1.00000
  F1 F 0.47639 0.54585 0.19560 1.00000
  F2 F 0.97639 0.45415 0.30440 1.00000
  F3 F 0.02361 0.54585 0.69560 1.00000
  F4 F 0.52361 0.45415 0.80440 1.00000
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