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OsIBr5

Alexandria ALEX

Alex-ID: agm005807167 · Space group: C2/c (#15)

Basic Information

Formula
OsIBr5
Alex-ID
agm005807167
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
708.52
ų
Cell a
11.8211
Å
Cell b
11.8218
Å
Cell c
12.2410
Å
α angle
59.27
°
β angle
28.82
°
γ angle
64.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsIBr5
Os
2.00 · 14.3%
I
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0202
eV/atom
Corrected total energy
-42.5714
eV
Raw total energy
-42.5714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.8820
Total magnetisation
1.2040
μB

Additional Information

Prototype ID

ABC5_790_spg15

Decomposition

OsIBr6 I2Br Os

Computed at

2023-07-14 04:53:25.368224

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: agm005807167).

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 agm005807167
data_agm005807167
_cell_length_a     11.82111
_cell_length_b     11.82179
_cell_length_c     12.24098
_cell_angle_alpha  59.27172
_cell_angle_beta   28.81698
_cell_angle_gamma  64.12661
_cell_volume       708.51934
_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
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  I1 I 0.46737 0.71740 0.24999 1.00000
  I2 I 0.53263 0.28260 0.75001 1.00000
  Br1 Br 0.74118 0.80110 0.35690 1.00000
  Br2 Br 0.80604 0.06889 0.61080 1.00000
  Br3 Br 0.34201 0.90192 0.85690 1.00000
  Br4 Br 0.85014 0.10013 0.25000 1.00000
  Br5 Br 0.17968 0.41687 0.88920 1.00000
  Br6 Br 0.82032 0.58313 0.11080 1.00000
  Br7 Br 0.14986 0.89987 0.75000 1.00000
  Br8 Br 0.65799 0.09808 0.14310 1.00000
  Br9 Br 0.19396 0.93111 0.38920 1.00000
  Br10 Br 0.25882 0.19890 0.64310 1.00000
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