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AuCl3

Alexandria ALEX

Alex-ID: agm005492597 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AuCl3
Alex-ID
agm005492597
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
271.77
ų
Cell a
9.5269
Å
Cell b
9.5269
Å
Cell c
3.4576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuCl3
Au
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3764
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-16.6586
eV
Raw total energy
-16.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2776
eV
DOS at Fermi level
6.2434
Total magnetisation
3.6035
μB

Additional Information

Prototype ID

AB3_1235_spg176

Decomposition

AuCl3

Computed at

2023-03-18 17:22:38.806596

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: agm005492597).

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 agm005492597
data_agm005492597
_cell_length_a     9.52690
_cell_length_b     9.52690
_cell_length_c     3.45755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.77070
_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 0.33333 0.66667 0.25000 1.00000
  Au2 Au 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.78134 0.56269 0.25000 1.00000
  Cl2 Cl 0.43731 0.21866 0.25000 1.00000
  Cl3 Cl 0.78134 0.21866 0.25000 1.00000
  Cl4 Cl 0.21866 0.43731 0.75000 1.00000
  Cl5 Cl 0.56269 0.78134 0.75000 1.00000
  Cl6 Cl 0.21866 0.78134 0.75000 1.00000
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