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RbOsBr5

Alexandria ALEX

Alex-ID: agm005752829 · Space group: C2/c (#15)

Basic Information

Formula
RbOsBr5
Alex-ID
agm005752829
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
528.10
ų
Cell a
8.2496
Å
Cell b
8.2496
Å
Cell c
9.6636
Å
α angle
72.14
°
β angle
72.14
°
γ angle
59.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbOsBr5
Rb
2.00 · 14.3%
Os
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.5238
eV/atom
Corrected total energy
-48.4561
eV
Raw total energy
-48.4561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
8.7562
Total magnetisation
4.0052
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

RbOsBr6 Rb2OsBr6 Os

Computed at

2023-07-13 21:11:07.128136

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: agm005752829).

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 agm005752829
data_agm005752829
_cell_length_a     8.24956
_cell_length_b     8.24955
_cell_length_c     9.66357
_cell_angle_alpha  72.14182
_cell_angle_beta   72.14182
_cell_angle_gamma  59.10340
_cell_volume       528.10329
_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
  Rb1 Rb 0.48190 0.51810 0.75000 1.00000
  Rb2 Rb 0.51810 0.48190 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.34189 0.92558 0.89132 1.00000
  Br2 Br 0.34485 0.91535 0.46957 1.00000
  Br3 Br 0.92558 0.34189 0.39132 1.00000
  Br4 Br 0.90183 0.09817 0.75000 1.00000
  Br5 Br 0.08465 0.65515 0.03043 1.00000
  Br6 Br 0.91535 0.34485 0.96957 1.00000
  Br7 Br 0.09817 0.90183 0.25000 1.00000
  Br8 Br 0.07442 0.65811 0.60868 1.00000
  Br9 Br 0.65515 0.08465 0.53043 1.00000
  Br10 Br 0.65811 0.07442 0.10868 1.00000
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