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AuI

Alexandria ALEX

Alex-ID: agm073516637 · Space group: P6_122 (#178)

Basic Information

Formula
AuI
Alex-ID
agm073516637
Elements
2
Sites
12
Space group
P6_122 (#178)
Crystal system
hexagonal
Volume
639.67
ų
Cell a
8.6042
Å
Cell b
8.6042
Å
Cell c
9.9772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuI
Au
6.00 · 50.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-29.3445
eV
Raw total energy
-29.3445
eV

Electronic Structure

Indirect band gap
2.9024
eV
Direct band gap
2.9024
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_10404_spg11

Decomposition

AuI

Computed at

2025-01-21 00:26:23

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: agm073516637).

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 agm073516637
data_agm073516637
_cell_length_a     8.60416
_cell_length_b     8.60416
_cell_length_c     9.97721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       639.67121
_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
  Au1 Au 0.74290 0.25711 0.11959 1.00000
  Au2 Au 0.74289 0.48579 0.45292 1.00000
  Au3 Au 0.51421 0.25710 0.78625 1.00000
  Au4 Au 0.25710 0.74289 0.61959 1.00000
  Au5 Au 0.25711 0.51421 0.95292 1.00000
  Au6 Au 0.48579 0.74290 0.28625 1.00000
  I1 I 0.48686 0.51194 0.11988 1.00000
  I2 I 0.48806 0.97492 0.45322 1.00000
  I3 I 0.02508 0.51314 0.78655 1.00000
  I4 I 0.51314 0.48806 0.61988 1.00000
  I5 I 0.51194 0.02508 0.95322 1.00000
  I6 I 0.97492 0.48686 0.28655 1.00000
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