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AuCl2

Alexandria ALEX

Alex-ID: agm005455073 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AuCl2
Alex-ID
agm005455073
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
144.40
ų
Cell a
4.2781
Å
Cell b
4.2781
Å
Cell c
9.1104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuCl2
Au
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5429
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-12.1731
eV
Raw total energy
-12.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.7623
Total magnetisation
1.4377
μB

Additional Information

Prototype ID

AB2_71_spg194

Decomposition

AuCl2

Computed at

2023-03-19 08:13:58.615237

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: agm005455073).

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 agm005455073
data_agm005455073
_cell_length_a     4.27807
_cell_length_b     4.27807
_cell_length_c     9.11041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.39919
_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 0.66667 0.33333 0.25000 1.00000
  Au2 Au 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
  Cl3 Cl 0.33333 0.66667 0.25000 1.00000
  Cl4 Cl 0.66667 0.33333 0.75000 1.00000
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