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Ag2AuF6

Alexandria ALEX

Alex-ID: agm005708080 · Space group: C2/c (#15)

Basic Information

Formula
Ag2AuF6
Alex-ID
agm005708080
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.53
ų
Cell a
4.3711
Å
Cell b
9.0849
Å
Cell c
9.0849
Å
α angle
115.11
°
β angle
90.94
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2AuF6
Ag
4.00 · 22.2%
Au
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.3831
eV/atom
Corrected total energy
-59.9028
eV
Raw total energy
-59.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9495
Total magnetisation
1.2284
μB

Additional Information

Prototype ID

AB2C6_2040_spg15

Decomposition

AgF2 AgAuF4

Computed at

2023-07-07 04:01:48.700295

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: agm005708080).

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 agm005708080
data_agm005708080
_cell_length_a     4.37106
_cell_length_b     9.08488
_cell_length_c     9.08489
_cell_angle_alpha  115.10682
_cell_angle_beta   90.94250
_cell_angle_gamma  90.94254
_cell_volume       326.52659
_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 0.49089 0.55693 0.73213 1.00000
  Ag2 Ag 0.00911 0.26787 0.44307 1.00000
  Ag3 Ag 0.50911 0.44307 0.26787 1.00000
  Ag4 Ag 0.99089 0.73213 0.55693 1.00000
  Au1 Au 0.25000 0.17324 0.82676 1.00000
  Au2 Au 0.75000 0.82676 0.17324 1.00000
  F1 F 0.48942 0.69690 0.55090 1.00000
  F2 F 0.01058 0.44910 0.30310 1.00000
  F3 F 0.51058 0.30310 0.44910 1.00000
  F4 F 0.98942 0.55090 0.69690 1.00000
  F5 F 0.97216 0.84499 0.37130 1.00000
  F6 F 0.52784 0.62870 0.15501 1.00000
  F7 F 0.02784 0.15501 0.62870 1.00000
  F8 F 0.47216 0.37130 0.84499 1.00000
  F9 F 0.53456 0.80340 0.97194 1.00000
  F10 F 0.96544 0.02806 0.19660 1.00000
  F11 F 0.46544 0.19660 0.02806 1.00000
  F12 F 0.03456 0.97194 0.80340 1.00000
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