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Ag5Ru2F12

Alexandria ALEX

Alex-ID: agm005642643 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Ru2F12
Alex-ID
agm005642643
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.34
ų
Cell a
6.3332
Å
Cell b
7.4357
Å
Cell c
7.9857
Å
α angle
68.59
°
β angle
90.00
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Ru2F12
Ag
5.00 · 26.3%
Ru
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-1.5358
eV/atom
Corrected total energy
-79.0346
eV
Raw total energy
-79.0346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.7683
Total magnetisation
2.6573
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

Ag2RuF6 Ag

Computed at

2023-06-27 12:54:09.896306

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: agm005642643).

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 agm005642643
data_agm005642643
_cell_length_a     6.33317
_cell_length_b     7.43571
_cell_length_c     7.98566
_cell_angle_alpha  68.59443
_cell_angle_beta   90.00000
_cell_angle_gamma  115.20520
_cell_volume       311.34322
_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
  Ag1 Ag 0.73149 0.46298 0.53879 1.00000
  Ag2 Ag 0.69687 0.39374 0.18804 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.30313 0.60626 0.81196 1.00000
  Ag5 Ag 0.26851 0.53702 0.46121 1.00000
  Ru1 Ru 0.24977 1.00000 1.00000 1.00000
  Ru2 Ru 0.75023 0.00000 0.00000 1.00000
  F1 F 0.96308 0.92615 0.17654 1.00000
  F2 F 0.89636 0.29758 0.98293 1.00000
  F3 F 0.40122 0.29758 0.98293 1.00000
  F4 F 0.90119 0.28325 0.43031 1.00000
  F5 F 0.38205 0.28325 0.43031 1.00000
  F6 F 0.53505 0.07009 0.82314 1.00000
  F7 F 0.46495 0.92991 0.17686 1.00000
  F8 F 0.09881 0.71675 0.56969 1.00000
  F9 F 0.61795 0.71675 0.56969 1.00000
  F10 F 0.10364 0.70242 0.01707 1.00000
  F11 F 0.59878 0.70242 0.01707 1.00000
  F12 F 0.03692 0.07385 0.82346 1.00000
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