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AuCl3

Alexandria ALEX

Alex-ID: agm010201014 · Space group: P-1 (#2)

Basic Information

Formula
AuCl3
Alex-ID
agm010201014
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.33
ų
Cell a
4.8009
Å
Cell b
10.5275
Å
Cell c
9.6013
Å
α angle
118.14
°
β angle
94.56
°
γ angle
114.60
°

Composition

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

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.6868
eV/atom
Corrected total energy
-19.5719
eV
Raw total energy
-19.5719
eV

Electronic Structure

Indirect band gap
1.1591
eV
Direct band gap
1.1591
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1953_spg63

Decomposition

AuCl3

Computed at

2024-05-09 18:53:24.456701

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: agm010201014).

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 agm010201014
data_agm010201014
_cell_length_a     4.80089
_cell_length_b     10.52754
_cell_length_c     9.60129
_cell_angle_alpha  118.13909
_cell_angle_beta   94.55904
_cell_angle_gamma  114.59948
_cell_volume       365.32724
_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 0.34478 0.80361 0.40595 1.00000
  Au2 Au 0.40524 0.19645 0.59408 1.00000
  Cl1 Cl 0.19028 0.60336 0.46396 1.00000
  Cl2 Cl 0.24341 0.97685 0.64208 1.00000
  Cl3 Cl 0.27938 0.34557 0.81558 1.00000
  Cl4 Cl 0.55978 0.39658 0.53590 1.00000
  Cl5 Cl 0.47053 0.65435 0.18450 1.00000
  Cl6 Cl 0.50660 0.02323 0.35796 1.00000
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