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H2AuI6

Alexandria ALEX

Alex-ID: agm005685509 · Space group: C2/c (#15)

Basic Information

Formula
H2AuI6
Alex-ID
agm005685509
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
844.81
ų
Cell a
6.1234
Å
Cell b
14.4788
Å
Cell c
14.4788
Å
α angle
138.79
°
β angle
90.96
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2AuI6
H
4.00 · 22.2%
Au
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-38.3139
eV
Raw total energy
-38.3139
eV

Electronic Structure

Indirect band gap
0.1338
eV
Direct band gap
0.1360
eV
DOS at Fermi level
1.6406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2610_spg15

Decomposition

AuI3 I H6I

Computed at

2023-07-07 13:01:51.005190

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: agm005685509).

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 agm005685509
data_agm005685509
_cell_length_a     6.12343
_cell_length_b     14.47884
_cell_length_c     14.47884
_cell_angle_alpha  138.78820
_cell_angle_beta   90.95610
_cell_angle_gamma  90.95613
_cell_volume       844.80522
_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 0.28382 0.31377 0.29097 1.00000
  H2 H 0.21618 0.70903 0.68623 1.00000
  H3 H 0.71618 0.68623 0.70903 1.00000
  H4 H 0.78382 0.29097 0.31377 1.00000
  Au1 Au 0.25000 0.80129 0.19871 1.00000
  Au2 Au 0.75000 0.19871 0.80129 1.00000
  I1 I 0.58729 0.23492 0.34272 1.00000
  I2 I 0.91271 0.65728 0.76508 1.00000
  I3 I 0.41271 0.76508 0.65728 1.00000
  I4 I 0.08729 0.34272 0.23492 1.00000
  I5 I 0.87992 0.14582 0.58898 1.00000
  I6 I 0.62008 0.41102 0.85418 1.00000
  I7 I 0.12008 0.85418 0.41102 1.00000
  I8 I 0.37992 0.58898 0.14582 1.00000
  I9 I 0.55932 0.27672 0.01407 1.00000
  I10 I 0.94068 0.98593 0.72328 1.00000
  I11 I 0.44068 0.72328 0.98593 1.00000
  I12 I 0.05932 0.01407 0.27672 1.00000
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