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NaRuF6

Alexandria ALEX

Alex-ID: agm079704098 · Space group: C2 (#5)

Basic Information

Formula
NaRuF6
Alex-ID
agm079704098
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.35
ų
Cell a
5.6805
Å
Cell b
6.0108
Å
Cell c
5.4493
Å
α angle
103.90
°
β angle
101.08
°
γ angle
126.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRuF6
Na
1.00 · 12.5%
Ru
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-2.3930
eV/atom
Corrected total energy
-38.2619
eV
Raw total energy
-38.2619
eV

Electronic Structure

Indirect band gap
1.2742
eV
Direct band gap
1.2760
eV
DOS at Fermi level
-0.0023
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

NaRuF6

Computed at

2025-02-03 21:10:13

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: agm079704098).

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 agm079704098
data_agm079704098
_cell_length_a     5.68052
_cell_length_b     6.01080
_cell_length_c     5.44933
_cell_angle_alpha  103.89848
_cell_angle_beta   101.07562
_cell_angle_gamma  126.82735
_cell_volume       130.35070
_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
  Na1 Na 0.64089 0.64020 0.15619 1.00000
  Ru1 Ru 0.94247 0.44255 0.76009 1.00000
  F1 F 0.09238 0.81171 0.04380 1.00000
  F2 F 0.07489 0.35340 0.04034 1.00000
  F3 F 0.82349 0.53848 0.48065 1.00000
  F4 F 0.78001 0.06762 0.47686 1.00000
  F5 F 0.36421 0.65621 0.77177 1.00000
  F6 F 0.53166 0.23984 0.77030 1.00000
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