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H2AuI

Alexandria ALEX

Alex-ID: agm005698748 · Space group: Amm2 (#38)

Basic Information

Formula
H2AuI
Alex-ID
agm005698748
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
97.66
ų
Cell a
5.1262
Å
Cell b
4.6763
Å
Cell c
4.7189
Å
α angle
120.31
°
β angle
89.99
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2AuI
H
2.00 · 50.0%
Au
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.0264
eV/atom
Corrected total energy
-11.4125
eV
Raw total energy
-11.4125
eV

Electronic Structure

Indirect band gap
0.0433
eV
Direct band gap
0.0433
eV
DOS at Fermi level
0.3811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6933_spg65

Decomposition

H2AuI

Computed at

2023-07-09 22:07:30.450767

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: agm005698748).

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 agm005698748
data_agm005698748
_cell_length_a     5.12624
_cell_length_b     4.67632
_cell_length_c     4.71888
_cell_angle_alpha  120.31001
_cell_angle_beta   89.98779
_cell_angle_gamma  89.96409
_cell_volume       97.65788
_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 0.61328 0.54299 0.64523 1.00000
  H2 H 0.61207 0.72868 0.74996 1.00000
  Au1 Au 0.11226 0.29806 0.02519 1.00000
  I1 I 0.11239 0.97166 0.36181 1.00000
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