Navigation

HEAS Data Platform · Materials Science Database

Cs8Au3SBr4

Alexandria ALEX

Alex-ID: agm004714970 · Space group: C2/m (#12)

Basic Information

Formula
Cs8Au3SBr4
Alex-ID
agm004714970
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
806.77
ų
Cell a
10.4798
Å
Cell b
10.4258
Å
Cell c
10.3348
Å
α angle
118.83
°
β angle
120.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Au3SBr4
Cs
8.00 · 50.0%
Au
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.0946
eV/atom
Corrected total energy
-45.0165
eV
Raw total energy
-44.3530
eV

Electronic Structure

Indirect band gap
0.3431
eV
Direct band gap
0.3676
eV
DOS at Fermi level
2.5815
Total magnetisation
1.0877
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Cs3AuS2 CsAu CsBr

Computed at

2022-07-14 08:32:53.007628

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: agm004714970).

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 agm004714970
data_agm004714970
_cell_length_a     10.47978
_cell_length_b     10.42575
_cell_length_c     10.33479
_cell_angle_alpha  118.82533
_cell_angle_beta   120.46520
_cell_angle_gamma  90.00000
_cell_volume       806.76790
_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 0.25106 0.75098 0.00398 1.00000
  Cs2 Cs 0.24951 0.75360 0.49901 1.00000
  Cs3 Cs 0.24905 0.24721 0.49809 1.00000
  Cs4 Cs 0.75292 0.75098 0.00398 1.00000
  Cs5 Cs 0.24708 0.24902 0.99602 1.00000
  Cs6 Cs 0.75095 0.75279 0.50191 1.00000
  Cs7 Cs 0.75049 0.24640 0.50099 1.00000
  Cs8 Cs 0.74894 0.24902 0.99602 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link