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HAu2I5

Alexandria ALEX

Alex-ID: agm005899342 · Space group: Cm (#8)

Basic Information

Formula
HAu2I5
Alex-ID
agm005899342
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
433.65
ų
Cell a
7.1794
Å
Cell b
8.2294
Å
Cell c
9.2360
Å
α angle
63.54
°
β angle
65.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HAu2I5
H
1.00 · 12.5%
Au
2.00 · 25.0%
I
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.0726
eV/atom
Corrected total energy
-16.9643
eV
Raw total energy
-16.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1332
eV
DOS at Fermi level
1.9781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_871_spg8

Decomposition

AuI3 H2AuI

Computed at

2023-07-10 13:25:29.787475

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: agm005899342).

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 agm005899342
data_agm005899342
_cell_length_a     7.17938
_cell_length_b     8.22943
_cell_length_c     9.23603
_cell_angle_alpha  63.54494
_cell_angle_beta   65.65049
_cell_angle_gamma  90.00007
_cell_volume       433.65309
_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 0.03972 0.07122 0.85756 1.00000
  Au1 Au 0.37261 0.91703 0.16593 1.00000
  Au2 Au 0.87436 0.41647 0.16705 1.00000
  I1 I 0.16968 0.19805 0.17794 1.00000
  I2 I 0.16969 0.62403 0.17791 1.00000
  I3 I 0.67129 0.12837 0.17208 1.00000
  I4 I 0.67129 0.69955 0.17207 1.00000
  I5 I 0.25435 0.16827 0.66347 1.00000
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