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Os(Br3Cl)2

Alexandria ALEX

Alex-ID: agm005659451 · Space group: P2_1/c (#14)

Basic Information

Formula
Os(Br3Cl)2
Alex-ID
agm005659451
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
649.90
ų
Cell a
7.7892
Å
Cell b
7.8412
Å
Cell c
11.7163
Å
α angle
65.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os(Br3Cl)2
Os
2.00 · 11.1%
Br
12.00 · 66.7%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-52.2754
eV
Raw total energy
-52.2754
eV

Electronic Structure

Indirect band gap
0.0841
eV
Direct band gap
0.1491
eV
DOS at Fermi level
5.0379
Total magnetisation
4.0126
μB

Additional Information

Prototype ID

AB2C6_2031_spg14

Decomposition

OsBr3Cl2 Br

Computed at

2023-07-06 18:47:46.195052

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: agm005659451).

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 agm005659451
data_agm005659451
_cell_length_a     7.78917
_cell_length_b     7.84125
_cell_length_c     11.71630
_cell_angle_alpha  65.25702
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.89898
_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 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.19590 0.95046 0.74548 1.00000
  Br2 Br 0.28000 0.67440 0.46295 1.00000
  Br3 Br 0.32980 0.21416 0.02034 1.00000
  Br4 Br 0.82980 0.78584 0.47966 1.00000
  Br5 Br 0.78000 0.32560 0.03705 1.00000
  Br6 Br 0.69590 0.04954 0.75452 1.00000
  Br7 Br 0.80410 0.04954 0.25452 1.00000
  Br8 Br 0.72000 0.32560 0.53705 1.00000
  Br9 Br 0.67020 0.78584 0.97966 1.00000
  Br10 Br 0.17020 0.21416 0.52034 1.00000
  Br11 Br 0.22000 0.67440 0.96295 1.00000
  Br12 Br 0.30410 0.95046 0.24548 1.00000
  Cl1 Cl 0.47088 0.42792 0.20972 1.00000
  Cl2 Cl 0.97088 0.57208 0.29028 1.00000
  Cl3 Cl 0.02912 0.42792 0.70972 1.00000
  Cl4 Cl 0.52912 0.57208 0.79028 1.00000
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