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AuCl

Alexandria ALEX

Alex-ID: agm063750106 · Space group: P1 (#1)

Basic Information

Formula
AuCl
Alex-ID
agm063750106
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
482.02
ų
Cell a
4.9387
Å
Cell b
6.6047
Å
Cell c
14.8060
Å
α angle
93.48
°
β angle
90.71
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuCl
Au
8.00 · 50.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.4882
eV/atom
Corrected total energy
-44.0610
eV
Raw total energy
-44.0610
eV

Electronic Structure

Indirect band gap
2.1991
eV
Direct band gap
2.1991
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1574_spg62

Decomposition

AuCl

Computed at

2025-03-02 10:01:43

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: agm063750106).

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 agm063750106
data_agm063750106
_cell_length_a     4.93868
_cell_length_b     6.60468
_cell_length_c     14.80596
_cell_angle_alpha  93.47945
_cell_angle_beta   90.70965
_cell_angle_gamma  89.94879
_cell_volume       482.01970
_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 0.75114 0.86255 0.80897 1.00000
  Au2 Au 0.21286 0.37633 0.56241 1.00000
  Au3 Au 0.26163 0.62386 0.93546 1.00000
  Au4 Au 0.73800 0.12218 0.43563 1.00000
  Au5 Au 0.77296 0.38496 0.06288 1.00000
  Au6 Au 0.26332 0.86833 0.30834 1.00000
  Au7 Au 0.73835 0.62232 0.43491 1.00000
  Au8 Au 0.26204 0.12385 0.93625 1.00000
  Cl1 Cl 0.95215 0.66672 0.57564 1.00000
  Cl2 Cl 0.48833 0.57318 0.79899 1.00000
  Cl3 Cl 0.48308 0.09201 0.56604 1.00000
  Cl4 Cl 0.03490 0.67466 0.07192 1.00000
  Cl5 Cl 0.52422 0.57803 0.29425 1.00000
  Cl6 Cl 0.50703 0.09994 0.07087 1.00000
  Cl7 Cl 0.01697 0.14789 0.80166 1.00000
  Cl8 Cl 0.99301 0.15269 0.30525 1.00000
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