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Rb5Ni2F12

Alexandria ALEX

Alex-ID: agm005670065 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Ni2F12
Alex-ID
agm005670065
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.29
ų
Cell a
7.7404
Å
Cell b
7.7404
Å
Cell c
6.5468
Å
α angle
77.78
°
β angle
77.78
°
γ angle
70.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ni2F12
Rb
5.00 · 26.3%
Ni
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-2.2522
eV/atom
Corrected total energy
-76.2447
eV
Raw total energy
-71.9167
eV

Electronic Structure

Indirect band gap
0.9047
eV
Direct band gap
0.9121
eV
DOS at Fermi level
-0.2221
Total magnetisation
4.8261
μB

Additional Information

Prototype ID

A2B5C12_128_spg12

Decomposition

Rb2NiF5 Rb2NiF6 RbF

Computed at

2023-06-28 14:50:09.782436

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: agm005670065).

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 agm005670065
data_agm005670065
_cell_length_a     7.74041
_cell_length_b     7.74041
_cell_length_c     6.54682
_cell_angle_alpha  77.77973
_cell_angle_beta   77.77973
_cell_angle_gamma  70.10278
_cell_volume       356.28803
_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 0.26117 0.26117 0.06134 1.00000
  Rb2 Rb 0.35998 0.35998 0.51794 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.64002 0.64002 0.48206 1.00000
  Rb5 Rb 0.73883 0.73883 0.93866 1.00000
  Ni1 Ni 0.18944 0.81056 0.00000 1.00000
  Ni2 Ni 0.81056 0.18944 0.00000 1.00000
  F1 F 0.08572 0.08572 0.87400 1.00000
  F2 F 0.61071 0.15874 0.21728 1.00000
  F3 F 0.15874 0.61071 0.21728 1.00000
  F4 F 0.70436 0.11073 0.80563 1.00000
  F5 F 0.11073 0.70436 0.80563 1.00000
  F6 F 0.47410 0.47410 0.86936 1.00000
  F7 F 0.52590 0.52590 0.13064 1.00000
  F8 F 0.29564 0.88927 0.19437 1.00000
  F9 F 0.88927 0.29564 0.19437 1.00000
  F10 F 0.38929 0.84126 0.78272 1.00000
  F11 F 0.84126 0.38929 0.78272 1.00000
  F12 F 0.91428 0.91428 0.12600 1.00000
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