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Au(I3Cl4)2

Alexandria ALEX

Alex-ID: agm072154392 · Space group: P-1 (#2)

Basic Information

Formula
Au(I3Cl4)2
Alex-ID
agm072154392
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
679.48
ų
Cell a
6.5033
Å
Cell b
9.6100
Å
Cell c
12.5009
Å
α angle
108.93
°
β angle
85.06
°
γ angle
113.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(I3Cl4)2
Au
1.00 · 6.7%
I
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-29.1819
eV
Raw total energy
-29.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1319_spg2

Decomposition

ICl AuICl2 ICl3

Computed at

2024-10-06 00:38:15.967005

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: agm072154392).

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 agm072154392
data_agm072154392
_cell_length_a     6.50333
_cell_length_b     9.61004
_cell_length_c     12.50093
_cell_angle_alpha  108.92796
_cell_angle_beta   85.05991
_cell_angle_gamma  113.01132
_cell_volume       679.47831
_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 0.99999 0.00001 0.99999 1.00000
  I1 I 0.62024 0.94901 0.17069 1.00000
  I2 I 0.35406 0.29434 0.72320 1.00000
  I3 I 0.00979 0.78648 0.66105 1.00000
  I4 I 0.37970 0.05101 0.82933 1.00000
  I5 I 0.64599 0.70566 0.27677 1.00000
  I6 I 0.99025 0.21350 0.33902 1.00000
  Cl1 Cl 0.75540 0.80621 0.85084 1.00000
  Cl2 Cl 0.24447 0.19382 0.14916 1.00000
  Cl3 Cl 0.69563 0.24901 0.95898 1.00000
  Cl4 Cl 0.64271 0.51744 0.36597 1.00000
  Cl5 Cl 0.74169 0.21424 0.49320 1.00000
  Cl6 Cl 0.30428 0.75102 0.04104 1.00000
  Cl7 Cl 0.35743 0.48251 0.63395 1.00000
  Cl8 Cl 0.25837 0.78574 0.50681 1.00000
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