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Cs6RuF12

Alexandria ALEX

Alex-ID: agm006113907 · Space group: R-3 (#148)

Basic Information

Formula
Cs6RuF12
Alex-ID
agm006113907
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
564.18
ų
Cell a
8.4032
Å
Cell b
8.4032
Å
Cell c
8.4032
Å
α angle
99.76
°
β angle
99.76
°
γ angle
99.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6RuF12
Cs
6.00 · 31.6%
Ru
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.6011
eV/atom
Corrected total energy
-80.8813
eV
Raw total energy
-80.8813
eV

Electronic Structure

Indirect band gap
0.0133
eV
Direct band gap
0.0133
eV
DOS at Fermi level
9.0592
Total magnetisation
4.0923
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

CsF3 CsRuF6 CsF

Computed at

2023-08-25 19:03:52.494346

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: agm006113907).

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 agm006113907
data_agm006113907
_cell_length_a     8.40320
_cell_length_b     8.40320
_cell_length_c     8.40320
_cell_angle_alpha  99.76206
_cell_angle_beta   99.76206
_cell_angle_gamma  99.76204
_cell_volume       564.18062
_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 0.14770 0.33119 0.58816 1.00000
  Cs2 Cs 0.66881 0.41184 0.85230 1.00000
  Cs3 Cs 0.41184 0.85230 0.66881 1.00000
  Cs4 Cs 0.85230 0.66881 0.41184 1.00000
  Cs5 Cs 0.33119 0.58816 0.14770 1.00000
  Cs6 Cs 0.58816 0.14770 0.33119 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.41480 0.17085 0.60513 1.00000
  F2 F 0.17085 0.60513 0.41480 1.00000
  F3 F 0.60513 0.41480 0.17085 1.00000
  F4 F 0.58520 0.82915 0.39487 1.00000
  F5 F 0.82915 0.39487 0.58520 1.00000
  F6 F 0.39487 0.58520 0.82915 1.00000
  F7 F 0.01945 0.92463 0.77920 1.00000
  F8 F 0.22080 0.98055 0.07537 1.00000
  F9 F 0.07537 0.22080 0.98055 1.00000
  F10 F 0.98055 0.07537 0.22080 1.00000
  F11 F 0.77920 0.01945 0.92463 1.00000
  F12 F 0.92463 0.77920 0.01945 1.00000
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