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Au2Cl

Alexandria ALEX

Alex-ID: agm005441752 · Space group: Cmcm (#63)

Basic Information

Formula
Au2Cl
Alex-ID
agm005441752
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.96
ų
Cell a
9.9500
Å
Cell b
9.9500
Å
Cell c
4.2069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2Cl
Au
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3017
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-15.8281
eV
Raw total energy
-15.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
2.4743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1966_spg63

Decomposition

AuCl Au

Computed at

2023-03-19 09:16:19.268902

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: agm005441752).

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 agm005441752
data_agm005441752
_cell_length_a     9.94996
_cell_length_b     9.94996
_cell_length_c     4.20691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.23730
_cell_volume       133.96426
_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 0.36529 0.63471 0.75000 1.00000
  Au2 Au 0.63471 0.36529 0.25000 1.00000
  Au3 Au 0.73190 0.26810 0.75000 1.00000
  Au4 Au 0.26810 0.73190 0.25000 1.00000
  Cl1 Cl 0.08226 0.91774 0.75000 1.00000
  Cl2 Cl 0.91774 0.08226 0.25000 1.00000
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