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H2AuCl6

Alexandria ALEX

Alex-ID: agm005708103 · Space group: C2/c (#15)

Basic Information

Formula
H2AuCl6
Alex-ID
agm005708103
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
553.70
ų
Cell a
4.8508
Å
Cell b
12.0073
Å
Cell c
12.0072
Å
α angle
110.76
°
β angle
72.41
°
γ angle
72.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2AuCl6
H
4.00 · 22.2%
Au
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.6912
eV/atom
Corrected total energy
-47.0008
eV
Raw total energy
-47.0008
eV

Electronic Structure

Indirect band gap
0.3488
eV
Direct band gap
0.3866
eV
DOS at Fermi level
1.2548
Total magnetisation
1.9652
μB

Additional Information

Prototype ID

AB2C6_2628_spg15

Decomposition

HCl5 AuCl3 HCl

Computed at

2023-07-13 01:45:08.302558

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: agm005708103).

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 agm005708103
data_agm005708103
_cell_length_a     4.85084
_cell_length_b     12.00725
_cell_length_c     12.00725
_cell_angle_alpha  110.76162
_cell_angle_beta   72.40515
_cell_angle_gamma  72.40516
_cell_volume       553.69730
_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 0.90681 0.72718 0.98103 1.00000
  H2 H 0.59319 0.01897 0.27282 1.00000
  H3 H 0.09319 0.27282 0.01897 1.00000
  H4 H 0.40681 0.98103 0.72718 1.00000
  Au1 Au 0.25000 0.29210 0.70790 1.00000
  Au2 Au 0.75000 0.70790 0.29210 1.00000
  Cl1 Cl 0.30401 0.89708 0.74620 1.00000
  Cl2 Cl 0.19599 0.25380 0.10292 1.00000
  Cl3 Cl 0.69599 0.10292 0.25380 1.00000
  Cl4 Cl 0.80401 0.74620 0.89708 1.00000
  Cl5 Cl 0.15172 0.54056 0.29002 1.00000
  Cl6 Cl 0.34828 0.70998 0.45944 1.00000
  Cl7 Cl 0.84828 0.45944 0.70998 1.00000
  Cl8 Cl 0.65172 0.29002 0.54056 1.00000
  Cl9 Cl 0.13566 0.68821 0.10839 1.00000
  Cl10 Cl 0.36434 0.89161 0.31179 1.00000
  Cl11 Cl 0.86434 0.31179 0.89161 1.00000
  Cl12 Cl 0.63566 0.10839 0.68821 1.00000
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