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Os2Br4Cl3

Alexandria ALEX

Alex-ID: agm005675716 · Space group: C2/c (#15)

Basic Information

Formula
Os2Br4Cl3
Alex-ID
agm005675716
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.38
ų
Cell a
9.1776
Å
Cell b
9.2620
Å
Cell c
9.2624
Å
α angle
96.71
°
β angle
69.32
°
γ angle
69.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2Br4Cl3
Os
4.00 · 22.2%
Br
8.00 · 44.4%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.3968
eV/atom
Corrected total energy
-72.9669
eV
Raw total energy
-72.9669
eV

Electronic Structure

Indirect band gap
0.1881
eV
Direct band gap
0.2164
eV
DOS at Fermi level
6.0132
Total magnetisation
1.8867
μB

Additional Information

Prototype ID

A2B3C4_807_spg15

Decomposition

OsBr3Cl2 Os OsCl4

Computed at

2023-06-27 02:58:36.925479

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: agm005675716).

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 agm005675716
data_agm005675716
_cell_length_a     9.17757
_cell_length_b     9.26195
_cell_length_c     9.26244
_cell_angle_alpha  96.70939
_cell_angle_beta   69.32064
_cell_angle_gamma  69.31931
_cell_volume       662.37658
_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 0.37645 0.11094 0.52803 1.00000
  Os2 Os 0.12354 0.47197 0.88906 1.00000
  Os3 Os 0.62355 0.88906 0.47197 1.00000
  Os4 Os 0.87646 0.52803 0.11094 1.00000
  Br1 Br 0.39873 0.13788 0.26655 1.00000
  Br2 Br 0.10127 0.73346 0.86209 1.00000
  Br3 Br 0.60127 0.86212 0.73345 1.00000
  Br4 Br 0.89873 0.26654 0.13791 1.00000
  Br5 Br 0.97378 0.55785 0.32312 1.00000
  Br6 Br 0.52625 0.67687 0.44215 1.00000
  Br7 Br 0.02622 0.44215 0.67688 1.00000
  Br8 Br 0.47375 0.32313 0.55785 1.00000
  Cl1 Cl 0.81563 0.99508 0.45883 1.00000
  Cl2 Cl 0.68437 0.54119 0.00491 1.00000
  Cl3 Cl 0.18437 0.00492 0.54117 1.00000
  Cl4 Cl 0.31563 0.45881 0.99509 1.00000
  Cl5 Cl 0.25001 0.18281 0.81721 1.00000
  Cl6 Cl 0.74999 0.81719 0.18279 1.00000
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