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Cs8AuCl3

Alexandria ALEX

Alex-ID: agm006007151 · Space group: R-3m (#166)

Basic Information

Formula
Cs8AuCl3
Alex-ID
agm006007151
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
808.49
ų
Cell a
10.3205
Å
Cell b
10.2881
Å
Cell c
10.6721
Å
α angle
119.29
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8AuCl3
Cs
8.00 · 66.7%
Au
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.1532
eV/atom
Corrected total energy
-27.7286
eV
Raw total energy
-27.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
6.0208
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Cs6Au Cs2Au CsCl

Computed at

2023-09-14 10:21:09

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: agm006007151).

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 agm006007151
data_agm006007151
_cell_length_a     10.32049
_cell_length_b     10.28811
_cell_length_c     10.67211
_cell_angle_alpha  119.29066
_cell_angle_beta   89.99997
_cell_angle_gamma  120.10418
_cell_volume       808.48884
_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 0.25709 0.51417 0.77553 1.00000
  Cs2 Cs 0.74291 0.48583 0.22447 1.00000
  Cs3 Cs 0.26093 0.01262 0.76955 1.00000
  Cs4 Cs 0.75169 0.01262 0.76955 1.00000
  Cs5 Cs 0.75200 0.50399 0.77038 1.00000
  Cs6 Cs 0.24800 0.49601 0.22962 1.00000
  Cs7 Cs 0.24831 0.98738 0.23045 1.00000
  Cs8 Cs 0.73907 0.98738 0.23045 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
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