Navigation

HEAS Data Platform · Materials Science Database

OsBr3F2

Alexandria ALEX

Alex-ID: agm005880331 · Space group: C2/c (#15)

Basic Information

Formula
OsBr3F2
Alex-ID
agm005880331
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.31
ų
Cell a
6.5534
Å
Cell b
6.5534
Å
Cell c
10.5902
Å
α angle
59.39
°
β angle
59.39
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsBr3F2
Os
2.00 · 16.7%
Br
6.00 · 50.0%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.7798
eV/atom
Corrected total energy
-47.5365
eV
Raw total energy
-47.5365
eV

Electronic Structure

Indirect band gap
0.0908
eV
Direct band gap
0.1809
eV
DOS at Fermi level
0.9779
Total magnetisation
4.3210
μB

Additional Information

Prototype ID

AB2C3_2375_spg15

Decomposition

OsBr2F3 OsBr4 Br

Computed at

2023-08-17 19:48:39.587506

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: agm005880331).

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 agm005880331
data_agm005880331
_cell_length_a     6.55337
_cell_length_b     6.55337
_cell_length_c     10.59020
_cell_angle_alpha  59.39481
_cell_angle_beta   59.39482
_cell_angle_gamma  79.24035
_cell_volume       335.30720
_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 0.69758 0.30242 0.25000 1.00000
  Os2 Os 0.30242 0.69758 0.75000 1.00000
  Br1 Br 0.39591 0.60409 0.25000 1.00000
  Br2 Br 0.60409 0.39591 0.75000 1.00000
  Br3 Br 0.11051 0.25864 0.06510 1.00000
  Br4 Br 0.74136 0.88949 0.43490 1.00000
  Br5 Br 0.88949 0.74136 0.93490 1.00000
  Br6 Br 0.25864 0.11051 0.56510 1.00000
  F1 F 0.81055 0.42093 0.33682 1.00000
  F2 F 0.57907 0.18945 0.16318 1.00000
  F3 F 0.42093 0.81055 0.83682 1.00000
  F4 F 0.18945 0.57907 0.66318 1.00000
Get direct link