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H2OsBr6

Alexandria ALEX

Alex-ID: agm005684901 · Space group: C2/c (#15)

Basic Information

Formula
H2OsBr6
Alex-ID
agm005684901
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.43
ų
Cell a
6.3914
Å
Cell b
10.0227
Å
Cell c
10.0226
Å
α angle
81.04
°
β angle
92.16
°
γ angle
92.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2OsBr6
H
4.00 · 22.2%
Os
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-58.6337
eV
Raw total energy
-58.6337
eV

Electronic Structure

Indirect band gap
0.0530
eV
Direct band gap
0.0641
eV
DOS at Fermi level
7.1950
Total magnetisation
4.0250
μB

Additional Information

Prototype ID

AB2C6_1191_spg15

Decomposition

OsBr4 HBr

Computed at

2023-07-12 19:33:57.735618

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: agm005684901).

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 agm005684901
data_agm005684901
_cell_length_a     6.39143
_cell_length_b     10.02265
_cell_length_c     10.02265
_cell_angle_alpha  81.03891
_cell_angle_beta   92.15823
_cell_angle_gamma  92.15823
_cell_volume       633.42659
_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
  H1 H 0.23794 0.34694 0.39143 1.00000
  H2 H 0.26206 0.60857 0.65306 1.00000
  H3 H 0.76206 0.65306 0.60857 1.00000
  H4 H 0.73794 0.39143 0.34694 1.00000
  Os1 Os 0.25000 0.92171 0.07829 1.00000
  Os2 Os 0.75000 0.07829 0.92171 1.00000
  Br1 Br 0.41839 0.27781 0.45844 1.00000
  Br2 Br 0.08161 0.54156 0.72219 1.00000
  Br3 Br 0.58161 0.72219 0.54156 1.00000
  Br4 Br 0.91839 0.45844 0.27781 1.00000
  Br5 Br 0.88167 0.10421 0.69473 1.00000
  Br6 Br 0.61833 0.30527 0.89579 1.00000
  Br7 Br 0.11833 0.89579 0.30527 1.00000
  Br8 Br 0.38167 0.69473 0.10421 1.00000
  Br9 Br 0.09003 0.15592 0.02388 1.00000
  Br10 Br 0.40997 0.97612 0.84408 1.00000
  Br11 Br 0.90997 0.84408 0.97612 1.00000
  Br12 Br 0.59003 0.02388 0.15592 1.00000
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