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Rb5Rh2F12

Alexandria ALEX

Alex-ID: agm005670116 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Rh2F12
Alex-ID
agm005670116
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.19
ų
Cell a
6.6640
Å
Cell b
7.5097
Å
Cell c
7.5097
Å
α angle
69.21
°
β angle
75.28
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Rh2F12
Rb
5.00 · 26.3%
Rh
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3069
eV/atom
Formation energy
-2.2698
eV/atom
Corrected total energy
-79.7138
eV
Raw total energy
-79.7138
eV

Electronic Structure

Indirect band gap
0.3074
eV
Direct band gap
0.3113
eV
DOS at Fermi level
2.6296
Total magnetisation
1.0676
μB

Additional Information

Prototype ID

A2B5C12_44_spg12

Decomposition

Rb2RhF6 Rb3RhF6

Computed at

2023-06-23 07:02:51.816666

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: agm005670116).

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 agm005670116
data_agm005670116
_cell_length_a     6.66402
_cell_length_b     7.50970
_cell_length_c     7.50971
_cell_angle_alpha  69.21173
_cell_angle_beta   75.27942
_cell_angle_gamma  75.27970
_cell_volume       334.19270
_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 0.10549 0.27948 0.27948 1.00000
  Rb2 Rb 0.58060 0.34327 0.34327 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.41940 0.65673 0.65673 1.00000
  Rb5 Rb 0.89451 0.72052 0.72052 1.00000
  Rh1 Rh 1.00000 0.77175 0.22825 1.00000
  Rh2 Rh 0.00000 0.22825 0.77175 1.00000
  F1 F 0.93800 0.09705 0.09705 1.00000
  F2 F 0.27884 0.11676 0.63457 1.00000
  F3 F 0.27884 0.63457 0.11676 1.00000
  F4 F 0.82394 0.12575 0.66144 1.00000
  F5 F 0.82394 0.66144 0.12575 1.00000
  F6 F 0.81890 0.49707 0.49706 1.00000
  F7 F 0.18110 0.50294 0.50294 1.00000
  F8 F 0.17606 0.87425 0.33856 1.00000
  F9 F 0.17606 0.33856 0.87425 1.00000
  F10 F 0.72116 0.88324 0.36543 1.00000
  F11 F 0.72116 0.36543 0.88324 1.00000
  F12 F 0.06200 0.90295 0.90295 1.00000
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