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RuF6

Alexandria ALEX

Alex-ID: agm080437367 · Space group: R-3 (#148)

Basic Information

Formula
RuF6
Alex-ID
agm080437367
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.79
ų
Cell a
4.9554
Å
Cell b
4.9930
Å
Cell c
4.9935
Å
α angle
98.14
°
β angle
98.02
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuF6
Ru
1.00 · 14.3%
F
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.9316
eV/atom
Corrected total energy
-31.3202
eV
Raw total energy
-31.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.7786
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6_106_spg65

Decomposition

RuF6

Computed at

2025-02-23 22:17:18

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: agm080437367).

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 agm080437367
data_agm080437367
_cell_length_a     4.95544
_cell_length_b     4.99304
_cell_length_c     4.99351
_cell_angle_alpha  98.14138
_cell_angle_beta   98.01614
_cell_angle_gamma  97.15174
_cell_volume       119.79420
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.08379 0.79708 0.68845 1.00000
  F2 F 0.91621 0.20292 0.31155 1.00000
  F3 F 0.79793 0.68787 0.07557 1.00000
  F4 F 0.20207 0.31213 0.92443 1.00000
  F5 F 0.31455 0.92220 0.20619 1.00000
  F6 F 0.68545 0.07780 0.79381 1.00000
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