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CsRuF6

Alexandria ALEX

Alex-ID: agm079385684 · Space group: C2/m (#12)

Basic Information

Formula
CsRuF6
Alex-ID
agm079385684
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.54
ų
Cell a
6.4299
Å
Cell b
6.4299
Å
Cell c
5.3755
Å
α angle
59.67
°
β angle
120.33
°
γ angle
96.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRuF6
Cs
1.00 · 12.5%
Ru
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.4797
eV/atom
Corrected total energy
-38.4932
eV
Raw total energy
-38.4932
eV

Electronic Structure

Indirect band gap
1.2446
eV
Direct band gap
1.3171
eV
DOS at Fermi level
-0.0036
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

CsRuF6

Computed at

2025-02-04 14:05:21

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: agm079385684).

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 agm079385684
data_agm079385684
_cell_length_a     6.42990
_cell_length_b     6.42990
_cell_length_c     5.37546
_cell_angle_alpha  59.67381
_cell_angle_beta   120.32619
_cell_angle_gamma  96.47775
_cell_volume       162.54034
_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
  Cs1 Cs 0.46915 0.53085 0.46940 1.00000
  Ru1 Ru 0.96897 0.03103 0.46889 1.00000
  F1 F 0.88140 0.80468 0.78468 1.00000
  F2 F 0.05658 0.25731 0.15313 1.00000
  F3 F 0.19532 0.11860 0.78468 1.00000
  F4 F 0.74269 0.94342 0.15313 1.00000
  F5 F 0.22192 0.77808 0.65016 1.00000
  F6 F 0.71596 0.28404 0.28737 1.00000
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