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Cs3Cu2AuCl9

Alexandria ALEX

Alex-ID: agm044550164 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Cu2AuCl9
Alex-ID
agm044550164
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.05
ų
Cell a
7.4128
Å
Cell b
7.4128
Å
Cell c
9.6307
Å
α angle
84.13
°
β angle
95.87
°
γ angle
118.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cu2AuCl9
Cs
3.00 · 20.0%
Cu
2.00 · 13.3%
Au
1.00 · 6.7%
Cl
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.4378
eV/atom
Corrected total energy
-47.0185
eV
Raw total energy
-47.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
5.0143
Total magnetisation
1.0388
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

CsCuCl3 Cs2CuAuCl6

Computed at

2025-01-20 15:46:41

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: agm044550164).

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 agm044550164
data_agm044550164
_cell_length_a     7.41285
_cell_length_b     7.41285
_cell_length_c     9.63066
_cell_angle_alpha  84.13154
_cell_angle_beta   95.86846
_cell_angle_gamma  118.43571
_cell_volume       462.05255
_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
  Cs1 Cs 0.32164 0.67836 0.34141 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.67836 0.32164 0.65859 1.00000
  Cu1 Cu 0.32476 0.67524 0.89866 1.00000
  Cu2 Cu 0.67524 0.32476 0.10134 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.84278 0.72344 0.35653 1.00000
  Cl2 Cl 0.27656 0.15722 0.35653 1.00000
  Cl3 Cl 0.76541 0.23459 0.31230 1.00000
  Cl4 Cl 0.23459 0.76541 0.68770 1.00000
  Cl5 Cl 0.72344 0.84278 0.64347 1.00000
  Cl6 Cl 0.15722 0.27656 0.64347 1.00000
  Cl7 Cl 0.00000 0.50000 0.00000 1.00000
  Cl8 Cl 0.50000 0.50000 0.00000 1.00000
  Cl9 Cl 0.50000 0.00000 0.00000 1.00000
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