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Ag6HF8

Alexandria ALEX

Alex-ID: agm072124809 · Space group: R-3 (#148)

Basic Information

Formula
Ag6HF8
Alex-ID
agm072124809
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.13
ų
Cell a
6.5734
Å
Cell b
6.5734
Å
Cell c
6.5734
Å
α angle
104.85
°
β angle
104.85
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6HF8
Ag
6.00 · 40.0%
H
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.3104
eV/atom
Corrected total energy
-51.3671
eV
Raw total energy
-51.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_112_spg148

Decomposition

Ag2F3 AgHF2 AgF

Computed at

2024-10-06 11:10:14.019313

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: agm072124809).

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 agm072124809
data_agm072124809
_cell_length_a     6.57337
_cell_length_b     6.57337
_cell_length_c     6.57337
_cell_angle_alpha  104.84833
_cell_angle_beta   104.84833
_cell_angle_gamma  104.84833
_cell_volume       249.12685
_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 0.46327 0.88952 0.74204 1.00000
  Ag2 Ag 0.88952 0.74204 0.46327 1.00000
  Ag3 Ag 0.74204 0.46327 0.88952 1.00000
  Ag4 Ag 0.53673 0.11048 0.25796 1.00000
  Ag5 Ag 0.11048 0.25796 0.53673 1.00000
  Ag6 Ag 0.25796 0.53673 0.11048 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  F1 F 0.85556 0.85556 0.85556 1.00000
  F2 F 0.14444 0.14444 0.14444 1.00000
  F3 F 0.85515 0.39952 0.60192 1.00000
  F4 F 0.39952 0.60192 0.85515 1.00000
  F5 F 0.60192 0.85515 0.39952 1.00000
  F6 F 0.14485 0.60048 0.39808 1.00000
  F7 F 0.60048 0.39808 0.14485 1.00000
  F8 F 0.39808 0.14485 0.60048 1.00000
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