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RbRuBr5

Alexandria ALEX

Alex-ID: agm005752664 · Space group: C2/c (#15)

Basic Information

Formula
RbRuBr5
Alex-ID
agm005752664
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
482.98
ų
Cell a
8.8685
Å
Cell b
8.8685
Å
Cell c
7.6697
Å
α angle
68.89
°
β angle
68.89
°
γ angle
102.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRuBr5
Rb
2.00 · 14.3%
Ru
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.6355
eV/atom
Corrected total energy
-46.1120
eV
Raw total energy
-46.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
10.2804
Total magnetisation
4.0162
μB

Additional Information

Prototype ID

ABC5_546_spg15

Decomposition

Rb2RuBr6 RuBr3 Br

Computed at

2023-07-13 21:24:15.926560

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: agm005752664).

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 agm005752664
data_agm005752664
_cell_length_a     8.86852
_cell_length_b     8.86852
_cell_length_c     7.66973
_cell_angle_alpha  68.88640
_cell_angle_beta   68.88640
_cell_angle_gamma  102.19426
_cell_volume       482.97963
_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 0.12658 0.37343 0.25000 1.00000
  Rb2 Rb 0.87343 0.62658 0.75000 1.00000
  Ru1 Ru 1.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.15789 0.00034 0.21288 1.00000
  Br2 Br 0.41282 0.71277 0.28711 1.00000
  Br3 Br 0.50034 0.65789 0.71288 1.00000
  Br4 Br 0.82999 0.67001 0.25000 1.00000
  Br5 Br 0.78723 0.08719 0.21289 1.00000
  Br6 Br 0.21277 0.91282 0.78711 1.00000
  Br7 Br 0.17001 0.32999 0.75000 1.00000
  Br8 Br 0.49967 0.34211 0.28712 1.00000
  Br9 Br 0.58719 0.28723 0.71289 1.00000
  Br10 Br 0.84211 0.99967 0.78712 1.00000
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