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Rb2RhF5

Alexandria ALEX

Alex-ID: agm015525367 · Space group: C2/c (#15)

Basic Information

Formula
Rb2RhF5
Alex-ID
agm015525367
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
294.49
ų
Cell a
7.5283
Å
Cell b
7.5283
Å
Cell c
7.7519
Å
α angle
62.00
°
β angle
118.00
°
γ angle
128.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2RhF5
Rb
4.00 · 25.0%
Rh
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.4998
eV/atom
Corrected total energy
-72.7751
eV
Raw total energy
-72.7750
eV

Electronic Structure

Indirect band gap
0.7272
eV
Direct band gap
0.7338
eV
DOS at Fermi level
-0.6547
Total magnetisation
0.1751
μB

Additional Information

Prototype ID

AB2C5_1172_spg2

Decomposition

Rb2RhF5

Computed at

2024-12-21 10:51:34

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: agm015525367).

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 agm015525367
data_agm015525367
_cell_length_a     7.52828
_cell_length_b     7.52828
_cell_length_c     7.75186
_cell_angle_alpha  61.99995
_cell_angle_beta   118.00005
_cell_angle_gamma  128.20517
_cell_volume       294.48887
_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 0.84919 0.17508 0.52679 1.00000
  Rb2 Rb 0.15081 0.82492 0.47321 1.00000
  Rb3 Rb 0.82492 0.15081 0.02679 1.00000
  Rb4 Rb 0.17508 0.84919 0.97321 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  F1 F 0.16817 0.26916 0.88811 1.00000
  F2 F 0.24204 0.57435 0.37031 1.00000
  F3 F 0.83183 0.73084 0.11189 1.00000
  F4 F 0.73084 0.83183 0.38811 1.00000
  F5 F 0.42565 0.75796 0.87031 1.00000
  F6 F 0.26916 0.16817 0.61189 1.00000
  F7 F 0.57435 0.24204 0.12969 1.00000
  F8 F 0.75796 0.42565 0.62969 1.00000
  F9 F 0.39118 0.39118 0.25000 1.00000
  F10 F 0.60882 0.60882 0.75000 1.00000
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