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Cs2AuCl4

Alexandria ALEX

Alex-ID: agm018662575 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2AuCl4
Alex-ID
agm018662575
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
284.51
ų
Cell a
7.2333
Å
Cell b
7.2333
Å
Cell c
7.2248
Å
α angle
65.42
°
β angle
114.58
°
γ angle
80.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AuCl4
Cs
2.00 · 28.6%
Au
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-1.6238
eV/atom
Corrected total energy
-21.3725
eV
Raw total energy
-21.3725
eV

Electronic Structure

Indirect band gap
0.1816
eV
Direct band gap
0.5332
eV
DOS at Fermi level
1.1229
Total magnetisation
1.0194
μB

Additional Information

Prototype ID

AB2C4_416_spg139

Decomposition

CsAuCl3 CsCl

Computed at

2025-05-01 17:00:34

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: agm018662575).

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 agm018662575
data_agm018662575
_cell_length_a     7.23334
_cell_length_b     7.23334
_cell_length_c     7.22476
_cell_angle_alpha  65.42182
_cell_angle_beta   114.57818
_cell_angle_gamma  80.23028
_cell_volume       284.50956
_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 0.74979 0.74979 0.00000 1.00000
  Cs2 Cs 0.25021 0.25021 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.22279 0.22279 0.50000 1.00000
  Cl2 Cl 0.77721 0.77721 0.50000 1.00000
  Cl3 Cl 0.22326 0.77674 0.94649 1.00000
  Cl4 Cl 0.77674 0.22326 0.05351 1.00000
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