Navigation

HEAS Data Platform · Materials Science Database

Au3I5

Alexandria ALEX

Alex-ID: agm005534752 · Space group: P-1 (#2)

Basic Information

Formula
Au3I5
Alex-ID
agm005534752
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.55
ų
Cell a
5.2638
Å
Cell b
7.3879
Å
Cell c
8.6403
Å
α angle
81.25
°
β angle
80.22
°
γ angle
84.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3I5
Au
3.00 · 37.5%
I
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-17.5603
eV
Raw total energy
-17.5603
eV

Electronic Structure

Indirect band gap
0.0578
eV
Direct band gap
0.1788
eV
DOS at Fermi level
1.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_384_spg2

Decomposition

AuI3 AuI

Computed at

2023-05-27 23:50:24.642542

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: agm005534752).

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 agm005534752
data_agm005534752
_cell_length_a     5.26381
_cell_length_b     7.38793
_cell_length_c     8.64025
_cell_angle_alpha  81.25199
_cell_angle_beta   80.21847
_cell_angle_gamma  84.80946
_cell_volume       326.54980
_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 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  I1 I 0.76774 0.23203 0.18633 1.00000
  I2 I 0.23226 0.76797 0.81367 1.00000
  I3 I 0.32372 0.67925 0.25270 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  I5 I 0.67628 0.32075 0.74730 1.00000
Get direct link