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OsBr8

Alexandria ALEX

Alex-ID: agm005502765 · Space group: I4/mmm (#139)

Basic Information

Formula
OsBr8
Alex-ID
agm005502765
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
331.75
ų
Cell a
7.5541
Å
Cell b
7.5541
Å
Cell c
7.5541
Å
α angle
108.96
°
β angle
108.96
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsBr8
Os
1.00 · 11.1%
Br
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3174
eV/atom
Formation energy
0.2735
eV/atom
Corrected total energy
-22.1515
eV
Raw total energy
-22.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.7176
Total magnetisation
2.2680
μB

Additional Information

Prototype ID

AB8_6_spg139

Decomposition

OsBr4 Br

Computed at

2023-03-19 12:09:14.268804

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: agm005502765).

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 agm005502765
data_agm005502765
_cell_length_a     7.55406
_cell_length_b     7.55406
_cell_length_c     7.55406
_cell_angle_alpha  108.95750
_cell_angle_beta   108.95750
_cell_angle_gamma  110.50362
_cell_volume       331.75169
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33368 0.33368 0.66737 1.00000
  Br2 Br 0.66632 0.66632 0.33263 1.00000
  Br3 Br 0.72426 0.00000 0.72426 1.00000
  Br4 Br 0.33368 0.66632 0.00000 1.00000
  Br5 Br 0.00000 0.27574 0.27574 1.00000
  Br6 Br 0.66632 0.33368 0.00000 1.00000
  Br7 Br 0.27574 0.00000 0.27574 1.00000
  Br8 Br 0.00000 0.72426 0.72426 1.00000
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