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OsBr2

Alexandria ALEX

Alex-ID: agm005503477 · Space group: P-62m (#189)

Basic Information

Formula
OsBr2
Alex-ID
agm005503477
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
254.66
ų
Cell a
6.9277
Å
Cell b
6.9277
Å
Cell c
6.1271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsBr2
Os
3.00 · 33.3%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
1.1016
eV/atom
Formation energy
1.0357
eV/atom
Corrected total energy
-34.4056
eV
Raw total energy
-34.4056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4119
Total magnetisation
0.0860
μB

Additional Information

Prototype ID

AB2_1978_spg189

Decomposition

OsBr4 Os

Computed at

2023-03-19 12:02:18.790409

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: agm005503477).

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 agm005503477
data_agm005503477
_cell_length_a     6.92774
_cell_length_b     6.92774
_cell_length_c     6.12707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.66390
_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 0.33333 0.66667 0.00000 1.00000
  Os2 Os 0.66667 0.33333 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.30750 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.30750 0.00000 1.00000
  Br3 Br 0.69250 0.69250 0.00000 1.00000
  Br4 Br 0.65399 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.65399 0.50000 1.00000
  Br6 Br 0.34601 0.34601 0.50000 1.00000
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