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Au2Cl3

Alexandria ALEX

Alex-ID: agm005507436 · Space group: Fdd2 (#43)

Basic Information

Formula
Au2Cl3
Alex-ID
agm005507436
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
316.43
ų
Cell a
12.4362
Å
Cell b
10.1165
Å
Cell c
7.8307
Å
α angle
86.74
°
β angle
54.31
°
γ angle
38.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2Cl3
Au
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.4432
eV/atom
Corrected total energy
-25.0641
eV
Raw total energy
-25.0641
eV

Electronic Structure

Indirect band gap
0.0395
eV
Direct band gap
0.2905
eV
DOS at Fermi level
4.9853
Total magnetisation
1.9611
μB

Additional Information

Prototype ID

A2B3_923_spg43

Decomposition

AuCl2 AuCl

Computed at

2023-03-21 00:54:57.060590

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: agm005507436).

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 agm005507436
data_agm005507436
_cell_length_a     12.43618
_cell_length_b     10.11653
_cell_length_c     7.83073
_cell_angle_alpha  86.74155
_cell_angle_beta   54.30750
_cell_angle_gamma  38.95095
_cell_volume       316.42865
_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 0.69829 0.06777 0.15251 1.00000
  Au2 Au 0.08144 0.15251 0.06777 1.00000
  Au3 Au 0.09749 0.16856 0.55171 1.00000
  Au4 Au 0.18223 0.55171 0.16856 1.00000
  Cl1 Cl 0.85938 0.76406 0.22847 1.00000
  Cl2 Cl 0.14809 0.22847 0.76406 1.00000
  Cl3 Cl 0.02153 0.10191 0.39062 1.00000
  Cl4 Cl 0.48594 0.39062 0.10191 1.00000
  Cl5 Cl 0.21281 0.28719 0.28719 1.00000
  Cl6 Cl 0.96281 0.03719 0.03719 1.00000
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