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Au5Cl3

Alexandria ALEX

Alex-ID: agm005489606 · Space group: Cmmm (#65)

Basic Information

Formula
Au5Cl3
Alex-ID
agm005489606
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.59
ų
Cell a
7.8026
Å
Cell b
7.8026
Å
Cell c
3.1352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5Cl3
Au
5.00 · 62.5%
Cl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3557
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-20.3345
eV
Raw total energy
-20.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
3.0122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_212_spg65

Decomposition

AuCl Au

Computed at

2023-03-18 17:21:07.034526

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: agm005489606).

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 agm005489606
data_agm005489606
_cell_length_a     7.80257
_cell_length_b     7.80257
_cell_length_c     3.13518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.08475
_cell_volume       175.58621
_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 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.25442 0.25442 0.50000 1.00000
  Au5 Au 0.74558 0.74558 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.74897 0.25103 0.50000 1.00000
  Cl3 Cl 0.25103 0.74897 0.50000 1.00000
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