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OsIBr3

Alexandria ALEX

Alex-ID: agm005774098 · Space group: Cc (#9)

Basic Information

Formula
OsIBr3
Alex-ID
agm005774098
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
346.04
ų
Cell a
7.1906
Å
Cell b
6.4661
Å
Cell c
8.8502
Å
α angle
77.07
°
β angle
73.81
°
γ angle
110.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsIBr3
Os
2.00 · 20.0%
I
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-35.7320
eV
Raw total energy
-35.7320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
8.1807
Total magnetisation
4.0289
μB

Additional Information

Prototype ID

ABC3_1697_spg9

Decomposition

OsIBr6 I2Br Os

Computed at

2023-07-02 23:30:22.230438

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: agm005774098).

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 agm005774098
data_agm005774098
_cell_length_a     7.19057
_cell_length_b     6.46607
_cell_length_c     8.85025
_cell_angle_alpha  77.07481
_cell_angle_beta   73.80711
_cell_angle_gamma  110.40260
_cell_volume       346.03691
_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 0.79696 0.09430 0.36925 1.00000
  Os2 Os 0.92718 0.72452 0.10882 1.00000
  I1 I 0.80154 0.59378 0.88285 1.00000
  I2 I 0.44536 0.73759 0.59521 1.00000
  Br1 Br 0.92321 0.22352 0.57471 1.00000
  Br2 Br 0.71357 0.96047 0.13265 1.00000
  Br3 Br 0.12024 0.46659 0.13014 1.00000
  Br4 Br 0.60719 0.35409 0.34540 1.00000
  Br5 Br 0.01134 0.85770 0.34793 1.00000
  Br6 Br 0.25889 0.05917 0.90336 1.00000
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