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H2AuF6

Alexandria ALEX

Alex-ID: agm005685244 · Space group: C2/c (#15)

Basic Information

Formula
H2AuF6
Alex-ID
agm005685244
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.80
ų
Cell a
5.1582
Å
Cell b
7.2904
Å
Cell c
7.2904
Å
α angle
77.41
°
β angle
102.66
°
γ angle
102.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2AuF6
H
4.00 · 22.2%
Au
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-1.4606
eV/atom
Corrected total energy
-62.8507
eV
Raw total energy
-62.8507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.6343
Total magnetisation
2.1671
μB

Additional Information

Prototype ID

AB2C6_2433_spg15

Decomposition

H3AuF8 AuF3 HF

Computed at

2023-07-07 08:41:13.439406

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: agm005685244).

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 agm005685244
data_agm005685244
_cell_length_a     5.15824
_cell_length_b     7.29035
_cell_length_c     7.29036
_cell_angle_alpha  77.41477
_cell_angle_beta   102.66035
_cell_angle_gamma  102.66035
_cell_volume       256.79928
_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
  H1 H 0.38854 0.32462 0.35084 1.00000
  H2 H 0.11146 0.64916 0.67538 1.00000
  H3 H 0.61146 0.67538 0.64916 1.00000
  H4 H 0.88854 0.35084 0.32462 1.00000
  Au1 Au 0.25000 0.83051 0.16949 1.00000
  Au2 Au 0.75000 0.16949 0.83051 1.00000
  F1 F 0.57850 0.32540 0.39278 1.00000
  F2 F 0.92150 0.60722 0.67460 1.00000
  F3 F 0.42150 0.67460 0.60722 1.00000
  F4 F 0.07850 0.39278 0.32540 1.00000
  F5 F 0.84432 0.01749 0.67965 1.00000
  F6 F 0.65568 0.32035 0.98251 1.00000
  F7 F 0.15568 0.98251 0.32035 1.00000
  F8 F 0.34432 0.67965 0.01749 1.00000
  F9 F 0.12544 0.25569 0.92500 1.00000
  F10 F 0.37456 0.07500 0.74431 1.00000
  F11 F 0.87456 0.74431 0.07500 1.00000
  F12 F 0.62544 0.92500 0.25569 1.00000
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