Navigation

HEAS Data Platform · Materials Science Database

Au(ICl)2

Alexandria ALEX

Alex-ID: agm005877781 · Space group: C2/m (#12)

Basic Information

Formula
Au(ICl)2
Alex-ID
agm005877781
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.76
ų
Cell a
5.6832
Å
Cell b
5.7250
Å
Cell c
6.4013
Å
α angle
87.12
°
β angle
84.62
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(ICl)2
Au
1.00 · 20.0%
I
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-10.5738
eV
Raw total energy
-10.5738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2576_spg12

Decomposition

AuICl2 I

Computed at

2023-08-03 13:52:44.061634

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: agm005877781).

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 agm005877781
data_agm005877781
_cell_length_a     5.68324
_cell_length_b     5.72503
_cell_length_c     6.40133
_cell_angle_alpha  87.12381
_cell_angle_beta   84.61671
_cell_angle_gamma  107.79436
_cell_volume       196.75529
_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 0.19997 0.00000 0.99997 1.00000
  I1 I 0.86361 0.66411 0.80937 1.00000
  I2 I 0.53619 0.33594 0.19067 1.00000
  Cl1 Cl 0.00413 0.80342 0.33672 1.00000
  Cl2 Cl 0.39602 0.19645 0.66327 1.00000
Get direct link