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AuCl

Alexandria ALEX

Alex-ID: agm005497093 · Space group: Pnma (#62)

Basic Information

Formula
AuCl
Alex-ID
agm005497093
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
213.19
ų
Cell a
3.4694
Å
Cell b
7.0932
Å
Cell c
8.6630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuCl
Au
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-19.9761
eV
Raw total energy
-19.9760
eV

Electronic Structure

Indirect band gap
0.7309
eV
Direct band gap
0.7309
eV
DOS at Fermi level
-0.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_116_spg62

Decomposition

AuCl

Computed at

2023-03-18 18:01:56.914824

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: agm005497093).

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 agm005497093
data_agm005497093
_cell_length_a     3.46941
_cell_length_b     7.09324
_cell_length_c     8.66304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.19191
_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 0.75000 0.97180 0.25915 1.00000
  Au2 Au 0.25000 0.47180 0.24085 1.00000
  Au3 Au 0.75000 0.52820 0.75915 1.00000
  Au4 Au 0.25000 0.02820 0.74085 1.00000
  Cl1 Cl 0.75000 0.24582 0.10672 1.00000
  Cl2 Cl 0.25000 0.74582 0.39328 1.00000
  Cl3 Cl 0.75000 0.25418 0.60672 1.00000
  Cl4 Cl 0.25000 0.75418 0.89328 1.00000
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