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CuAuCl4

Alexandria ALEX

Alex-ID: agm005817005 · Space group: C2/c (#15)

Basic Information

Formula
CuAuCl4
Alex-ID
agm005817005
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
362.80
ų
Cell a
6.2837
Å
Cell b
6.2837
Å
Cell c
9.7042
Å
α angle
86.76
°
β angle
86.76
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAuCl4
Cu
2.00 · 16.7%
Au
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7844
eV/atom
Corrected total energy
-34.3184
eV
Raw total energy
-34.3184
eV

Electronic Structure

Indirect band gap
0.6139
eV
Direct band gap
0.6263
eV
DOS at Fermi level
-0.9803
Total magnetisation
0.2220
μB

Additional Information

Prototype ID

ABC4_99_spg15

Decomposition

CuAuCl4

Computed at

2023-07-28 03:01:47.334499

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: agm005817005).

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 agm005817005
data_agm005817005
_cell_length_a     6.28366
_cell_length_b     6.28366
_cell_length_c     9.70423
_cell_angle_alpha  86.76420
_cell_angle_beta   86.76421
_cell_angle_gamma  71.65183
_cell_volume       362.80300
_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
  Cu1 Cu 0.06145 0.93855 0.25000 1.00000
  Cu2 Cu 0.93855 0.06145 0.75000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.30192 0.06206 0.71675 1.00000
  Cl2 Cl 0.27758 0.78540 0.43317 1.00000
  Cl3 Cl 0.72242 0.21460 0.56683 1.00000
  Cl4 Cl 0.06206 0.30192 0.21675 1.00000
  Cl5 Cl 0.93794 0.69808 0.78325 1.00000
  Cl6 Cl 0.21460 0.72242 0.06683 1.00000
  Cl7 Cl 0.78540 0.27758 0.93317 1.00000
  Cl8 Cl 0.69808 0.93794 0.28325 1.00000
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