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Os2RhBr2

Alexandria ALEX

Alex-ID: agm005406915 · Space group: I4/mmm (#139)

Basic Information

Formula
Os2RhBr2
Alex-ID
agm005406915
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.65
ų
Cell a
6.4682
Å
Cell b
6.4682
Å
Cell c
6.4682
Å
α angle
143.62
°
β angle
143.62
°
γ angle
52.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2RhBr2
Os
2.00 · 40.0%
Rh
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
1.6668
eV/atom
Formation energy
1.4426
eV/atom
Corrected total energy
-25.9439
eV
Raw total energy
-25.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9118
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

OsRh8 RhBr3 Os

Computed at

2023-03-17 10:52:11.367177

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: agm005406915).

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 agm005406915
data_agm005406915
_cell_length_a     6.46822
_cell_length_b     6.46822
_cell_length_c     6.46822
_cell_angle_alpha  143.62040
_cell_angle_beta   143.62040
_cell_angle_gamma  52.39531
_cell_volume       94.64779
_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 0.59795 0.59795 0.00000 1.00000
  Os2 Os 0.40205 0.40205 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25000 0.75000 0.50000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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