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H3(AuI3)2

Alexandria ALEX

Alex-ID: agm007263715 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
H3(AuI3)2
Alex-ID
agm007263715
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
840.58
ų
Cell a
7.2736
Å
Cell b
9.6700
Å
Cell c
12.4707
Å
α angle
96.01
°
β angle
104.80
°
γ angle
83.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3(AuI3)2
H
6.00 · 27.3%
Au
4.00 · 18.2%
I
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-51.3029
eV
Raw total energy
-51.3029
eV

Electronic Structure

Indirect band gap
0.9883
eV
Direct band gap
1.0232
eV
DOS at Fermi level
-0.1152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_335_spg2

Decomposition

AuI3 H2AuI H6I

Computed at

2024-06-24 12:04:32.002489

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: agm007263715).

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 agm007263715
data_agm007263715
_cell_length_a     7.27355
_cell_length_b     9.67000
_cell_length_c     12.47067
_cell_angle_alpha  96.01209
_cell_angle_beta   104.80154
_cell_angle_gamma  83.99120
_cell_volume       840.58321
_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 0.94547 0.21234 0.29553 1.00000
  H2 H 0.18747 0.62220 0.16755 1.00000
  H3 H 0.63917 0.86258 0.24352 1.00000
  H4 H 0.36083 0.13742 0.75648 1.00000
  H5 H 0.05453 0.78766 0.70447 1.00000
  H6 H 0.81253 0.37780 0.83245 1.00000
  Au1 Au 0.24092 0.88478 0.95729 1.00000
  Au2 Au 0.96818 0.27702 0.57884 1.00000
  Au3 Au 0.75908 0.11522 0.04271 1.00000
  Au4 Au 0.03182 0.72298 0.42116 1.00000
  I1 I 0.07631 0.05152 0.19342 1.00000
  I2 I 0.08991 0.62676 0.98646 1.00000
  I3 I 0.59183 0.81180 0.06672 1.00000
  I4 I 0.28793 0.10871 0.60966 1.00000
  I5 I 0.18761 0.65796 0.64090 1.00000
  I6 I 0.72290 0.40929 0.69192 1.00000
  I7 I 0.92369 0.94848 0.80658 1.00000
  I8 I 0.91009 0.37324 0.01354 1.00000
  I9 I 0.40817 0.18820 0.93328 1.00000
  I10 I 0.71207 0.89129 0.39034 1.00000
  I11 I 0.81239 0.34204 0.35910 1.00000
  I12 I 0.27710 0.59071 0.30808 1.00000
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