Navigation

HEAS Data Platform · Materials Science Database

RuCl3F

Alexandria ALEX

Alex-ID: agm005809603 · Space group: P2/c (#13)

Basic Information

Formula
RuCl3F
Alex-ID
agm005809603
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
659.21
ų
Cell a
8.7766
Å
Cell b
7.6797
Å
Cell c
10.6419
Å
α angle
66.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuCl3F
Ru
4.00 · 20.0%
Cl
12.00 · 60.0%
F
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.1736
eV/atom
Corrected total energy
-81.3032
eV
Raw total energy
-81.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
14.9874
Total magnetisation
8.0104
μB

Additional Information

Prototype ID

ABC3_7712_spg13

Decomposition

RuCl4 RuF5 RuCl3

Computed at

2023-07-04 03:47:44.817245

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: agm005809603).

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 agm005809603
data_agm005809603
_cell_length_a     8.77657
_cell_length_b     7.67971
_cell_length_c     10.64189
_cell_angle_alpha  66.78559
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       659.20584
_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 0.86158 0.91104 0.92094 1.00000
  Ru2 Ru 0.13842 0.91104 0.42094 1.00000
  Ru3 Ru 0.86158 0.08896 0.57906 1.00000
  Ru4 Ru 0.13842 0.08896 0.07906 1.00000
  Cl1 Cl 0.88044 0.38241 0.42333 1.00000
  Cl2 Cl 0.11956 0.38241 0.92333 1.00000
  Cl3 Cl 0.39384 0.09142 0.08448 1.00000
  Cl4 Cl 0.13860 0.94605 0.92298 1.00000
  Cl5 Cl 0.60616 0.09142 0.58448 1.00000
  Cl6 Cl 0.11956 0.61759 0.57667 1.00000
  Cl7 Cl 0.13860 0.05395 0.57702 1.00000
  Cl8 Cl 0.39384 0.90858 0.41552 1.00000
  Cl9 Cl 0.86140 0.05395 0.07702 1.00000
  Cl10 Cl 0.60616 0.90858 0.91552 1.00000
  Cl11 Cl 0.88044 0.61759 0.07667 1.00000
  Cl12 Cl 0.86140 0.94605 0.42298 1.00000
  F1 F 0.86847 0.83521 0.75224 1.00000
  F2 F 0.86847 0.16479 0.74776 1.00000
  F3 F 0.13153 0.83521 0.25224 1.00000
  F4 F 0.13153 0.16479 0.24776 1.00000
Get direct link