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RbRu2F8

Alexandria ALEX

Alex-ID: agm005996218 · Space group: P-1 (#2)

Basic Information

Formula
RbRu2F8
Alex-ID
agm005996218
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.61
ų
Cell a
4.4852
Å
Cell b
6.8595
Å
Cell c
8.4875
Å
α angle
130.43
°
β angle
87.99
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRu2F8
Ru
2.00 · 18.2%
Rb
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-2.1227
eV/atom
Corrected total energy
-54.2337
eV
Raw total energy
-54.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1551
eV
DOS at Fermi level
3.3659
Total magnetisation
5.3917
μB

Additional Information

Prototype ID

AB2C8_1700_spg2

Decomposition

RuF3 RbRuF6 Ru

Computed at

2023-10-17 02:36:03.724597

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: agm005996218).

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 agm005996218
data_agm005996218
_cell_length_a     4.48522
_cell_length_b     6.85946
_cell_length_c     8.48751
_cell_angle_alpha  130.43440
_cell_angle_beta   87.99250
_cell_angle_gamma  91.98287
_cell_volume       198.61155
_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
  Ru1 Ru 0.30523 0.20372 0.60167 1.00000
  Ru2 Ru 0.69479 0.79632 0.39833 1.00000
  Rb1 Rb 0.00000 0.99999 0.99998 1.00000
  F1 F 0.18581 0.80966 0.40537 1.00000
  F2 F 0.81417 0.19028 0.59459 1.00000
  F3 F 0.72929 0.78750 0.16932 1.00000
  F4 F 0.30136 0.18300 0.36622 1.00000
  F5 F 0.37213 0.56408 0.78101 1.00000
  F6 F 0.27071 0.21249 0.83067 1.00000
  F7 F 0.69863 0.81700 0.63375 1.00000
  F8 F 0.62789 0.43597 0.21899 1.00000
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