Navigation

HEAS Data Platform · Materials Science Database

Cs3AuCl2

Alexandria ALEX

Alex-ID: agm082692001 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3AuCl2
Alex-ID
agm082692001
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.67
ų
Cell a
5.0625
Å
Cell b
5.0625
Å
Cell c
12.5553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3AuCl2
Cs
3.00 · 50.0%
Au
1.00 · 16.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6115
eV/atom
Corrected total energy
-18.0236
eV
Raw total energy
-18.0236
eV

Electronic Structure

Indirect band gap
3.0265
eV
Direct band gap
3.2658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

CsAu CsCl

Computed at

2025-04-13 21:36:54

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: agm082692001).

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 agm082692001
data_agm082692001
_cell_length_a     5.06253
_cell_length_b     5.06253
_cell_length_c     12.55528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.67178
_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 0.33333 0.66667 0.32088 1.00000
  Cs2 Cs 0.66667 0.33333 0.67912 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.33333 0.66667 0.83943 1.00000
  Cl2 Cl 0.66667 0.33333 0.16057 1.00000
Get direct link