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RbNaRuF6

Alexandria ALEX

Alex-ID: agm066681069 · Space group: P-31c (#163)

Basic Information

Formula
RbNaRuF6
Alex-ID
agm066681069
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
343.16
ų
Cell a
5.8238
Å
Cell b
5.8238
Å
Cell c
11.6829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaRuF6
Rb
2.00 · 11.1%
Na
2.00 · 11.1%
Ru
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5992
eV/atom
Corrected total energy
-86.9574
eV
Raw total energy
-86.9574
eV

Electronic Structure

Indirect band gap
0.0019
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.4299
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_685_spg2

Decomposition

RbNaRuF6

Computed at

2024-12-21 10:51:42

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: agm066681069).

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 agm066681069
data_agm066681069
_cell_length_a     5.82383
_cell_length_b     5.82383
_cell_length_c     11.68295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       343.16254
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Ru1 Ru 0.66667 0.33333 0.25000 1.00000
  Ru2 Ru 0.33333 0.66667 0.75000 1.00000
  F1 F 0.65404 0.60403 0.15510 1.00000
  F2 F 0.94998 0.34596 0.15510 1.00000
  F3 F 0.34596 0.94998 0.65510 1.00000
  F4 F 0.05002 0.65404 0.84490 1.00000
  F5 F 0.39597 0.34596 0.34490 1.00000
  F6 F 0.94998 0.60403 0.34490 1.00000
  F7 F 0.60403 0.94998 0.84490 1.00000
  F8 F 0.65404 0.05002 0.34490 1.00000
  F9 F 0.05002 0.39597 0.65510 1.00000
  F10 F 0.39597 0.05002 0.15510 1.00000
  F11 F 0.60403 0.65404 0.65510 1.00000
  F12 F 0.34596 0.39597 0.84490 1.00000
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