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Rb2NaNiF6

Alexandria ALEX

Alex-ID: agm062005249 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2NaNiF6
Alex-ID
agm062005249
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
323.25
ų
Cell a
10.6472
Å
Cell b
10.6472
Å
Cell c
10.6472
Å
α angle
33.26
°
β angle
33.26
°
γ angle
33.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaNiF6
Rb
4.00 · 20.0%
Na
2.00 · 10.0%
Ni
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.5589
eV/atom
Corrected total energy
-86.3002
eV
Raw total energy
-81.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0479
Total magnetisation
6.2503
μB

Additional Information

Prototype ID

ABC2D6_594_spg166

Decomposition

Rb2NiF5 NaF

Computed at

2025-01-14 15:35:12

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: agm062005249).

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 agm062005249
data_agm062005249
_cell_length_a     10.64724
_cell_length_b     10.64724
_cell_length_c     10.64724
_cell_angle_alpha  33.26157
_cell_angle_beta   33.26157
_cell_angle_gamma  33.26157
_cell_volume       323.24897
_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 0.12744 0.12744 0.12744 1.00000
  Rb2 Rb 0.87256 0.87256 0.87256 1.00000
  Rb3 Rb 0.28478 0.28478 0.28478 1.00000
  Rb4 Rb 0.71522 0.71522 0.71522 1.00000
  Na1 Na 0.40431 0.40431 0.40431 1.00000
  Na2 Na 0.59569 0.59569 0.59569 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  F1 F 0.16632 0.61040 0.61040 1.00000
  F2 F 0.61040 0.61040 0.16632 1.00000
  F3 F 0.61040 0.16632 0.61040 1.00000
  F4 F 0.83368 0.38960 0.38960 1.00000
  F5 F 0.38960 0.38960 0.83368 1.00000
  F6 F 0.38960 0.83368 0.38960 1.00000
  F7 F 0.26107 0.81416 0.81416 1.00000
  F8 F 0.81416 0.81416 0.26107 1.00000
  F9 F 0.81416 0.26107 0.81416 1.00000
  F10 F 0.73893 0.18584 0.18584 1.00000
  F11 F 0.18584 0.18584 0.73893 1.00000
  F12 F 0.18584 0.73893 0.18584 1.00000
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