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Au3Cl5

Alexandria ALEX

Alex-ID: agm005520180 · Space group: P1 (#1)

Basic Information

Formula
Au3Cl5
Alex-ID
agm005520180
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
520.53
ų
Cell a
8.1609
Å
Cell b
12.8655
Å
Cell c
8.0969
Å
α angle
116.70
°
β angle
95.52
°
γ angle
126.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3Cl5
Au
6.00 · 37.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.5450
eV/atom
Corrected total energy
-40.9219
eV
Raw total energy
-40.9219
eV

Electronic Structure

Indirect band gap
0.5012
eV
Direct band gap
0.5220
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_528_spg1

Decomposition

AuCl2 AuCl

Computed at

2023-08-06 01:07:16

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: agm005520180).

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 agm005520180
data_agm005520180
_cell_length_a     8.16085
_cell_length_b     12.86546
_cell_length_c     8.09688
_cell_angle_alpha  116.69986
_cell_angle_beta   95.51610
_cell_angle_gamma  126.98873
_cell_volume       520.52550
_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 0.65420 0.60316 0.93809 1.00000
  Au2 Au 0.12957 0.02162 0.90148 1.00000
  Au3 Au 0.43517 0.18672 0.78090 1.00000
  Au4 Au 0.58243 0.86185 0.43502 1.00000
  Au5 Au 0.30079 0.64640 0.81976 1.00000
  Au6 Au 0.02314 0.45344 0.22955 1.00000
  Cl1 Cl 0.49841 0.01224 0.65016 1.00000
  Cl2 Cl 0.14148 0.42901 0.46984 1.00000
  Cl3 Cl 0.88989 0.44804 0.95958 1.00000
  Cl4 Cl 0.68018 0.51985 0.63252 1.00000
  Cl5 Cl 0.64889 0.68314 0.26069 1.00000
  Cl6 Cl 0.31124 0.31735 0.77893 1.00000
  Cl7 Cl 0.50283 0.16352 0.12836 1.00000
  Cl8 Cl 0.46496 0.87073 0.16515 1.00000
  Cl9 Cl 0.98818 0.88499 0.10802 1.00000
  Cl10 Cl 0.74197 0.89793 0.74174 1.00000
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