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HOsBrCl6

Alexandria ALEX

Alex-ID: agm005095370 · Space group: C2 (#5)

Basic Information

Formula
HOsBrCl6
Alex-ID
agm005095370
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
271.46
ų
Cell a
6.5965
Å
Cell b
6.6000
Å
Cell c
9.2548
Å
α angle
73.98
°
β angle
105.64
°
γ angle
55.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HOsBrCl6
H
1.00 · 11.1%
Os
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.7282
eV/atom
Corrected total energy
-30.2196
eV
Raw total energy
-30.2196
eV

Electronic Structure

Indirect band gap
0.1064
eV
Direct band gap
0.1672
eV
DOS at Fermi level
2.4404
Total magnetisation
2.0117
μB

Additional Information

Prototype ID

ABCD6_457_spg5

Decomposition

HOsCl6 Br

Computed at

2022-12-15 15:57:49.108081

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: agm005095370).

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 agm005095370
data_agm005095370
_cell_length_a     6.59654
_cell_length_b     6.59997
_cell_length_c     9.25480
_cell_angle_alpha  73.98327
_cell_angle_beta   105.64367
_cell_angle_gamma  55.92665
_cell_volume       271.46053
_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 0.81470 0.81649 0.49946 1.00000
  Os1 Os 0.31454 0.31429 0.50027 1.00000
  Br1 Br 0.95096 0.95187 0.99934 1.00000
  Cl1 Cl 0.88406 0.47757 0.30606 1.00000
  Cl2 Cl 0.47942 0.88240 0.69596 1.00000
  Cl3 Cl 0.75578 0.17004 0.67822 1.00000
  Cl4 Cl 0.11878 0.51205 0.65705 1.00000
  Cl5 Cl 0.16932 0.75654 0.32056 1.00000
  Cl6 Cl 0.51222 0.11881 0.34299 1.00000
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