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Ag5(OF6)2

Alexandria ALEX

Alex-ID: agm005672185 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(OF6)2
Alex-ID
agm005672185
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.39
ų
Cell a
5.7951
Å
Cell b
6.6642
Å
Cell c
8.2559
Å
α angle
86.30
°
β angle
90.00
°
γ angle
115.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(OF6)2
Ag
5.00 · 26.3%
O
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2661
eV/atom
Formation energy
-1.0638
eV/atom
Corrected total energy
-61.4316
eV
Raw total energy
-60.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.0469
Total magnetisation
3.4333
μB

Additional Information

Prototype ID

A2B5C12_471_spg12

Decomposition

Ag(OF)2 Ag2F5

Computed at

2023-06-26 05:20:21.693302

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: agm005672185).

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 agm005672185
data_agm005672185
_cell_length_a     5.79509
_cell_length_b     6.66423
_cell_length_c     8.25590
_cell_angle_alpha  86.29944
_cell_angle_beta   89.99997
_cell_angle_gamma  115.77196
_cell_volume       286.38824
_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 0.28020 0.56040 0.64581 1.00000
  Ag2 Ag 0.38593 0.77186 0.09599 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.61407 0.22814 0.90401 1.00000
  Ag5 Ag 0.71980 0.43960 0.35419 1.00000
  O1 O 0.72643 1.00000 0.00000 1.00000
  O2 O 0.27357 0.00000 1.00000 1.00000
  F1 F 0.99983 0.99965 0.26369 1.00000
  F2 F 0.96648 0.44798 0.82692 1.00000
  F3 F 0.48150 0.44798 0.82692 1.00000
  F4 F 0.09557 0.72516 0.49888 1.00000
  F5 F 0.62958 0.72516 0.49888 1.00000
  F6 F 0.42711 0.85422 0.77134 1.00000
  F7 F 0.57289 0.14578 0.22866 1.00000
  F8 F 0.90443 0.27484 0.50112 1.00000
  F9 F 0.37042 0.27484 0.50112 1.00000
  F10 F 0.03352 0.55202 0.17308 1.00000
  F11 F 0.51850 0.55202 0.17308 1.00000
  F12 F 0.00017 0.00035 0.73631 1.00000
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