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Cs8AuS2

Alexandria ALEX

Alex-ID: agm005998997 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs8AuS2
Alex-ID
agm005998997
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
824.29
ų
Cell a
7.0860
Å
Cell b
11.5950
Å
Cell c
11.5880
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8AuS2
Cs
8.00 · 72.7%
Au
1.00 · 9.1%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.6085
eV/atom
Corrected total energy
-25.0768
eV
Raw total energy
-23.7498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

Cs6Au Cs2Au Cs2S

Computed at

2023-09-30 09:05:28

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: agm005998997).

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 agm005998997
data_agm005998997
_cell_length_a     7.08602
_cell_length_b     11.59497
_cell_length_c     11.58796
_cell_angle_alpha  120.02926
_cell_angle_beta   89.99792
_cell_angle_gamma  90.00187
_cell_volume       824.29263
_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 0.28684 0.66658 0.33308 1.00000
  Cs2 Cs 0.71316 0.33342 0.66688 1.00000
  Cs3 Cs 0.76971 0.82762 0.17207 1.00000
  Cs4 Cs 0.23037 0.17211 0.34454 1.00000
  Cs5 Cs 0.23035 0.65557 0.82751 1.00000
  Cs6 Cs 0.23029 0.17238 0.82792 1.00000
  Cs7 Cs 0.76963 0.82788 0.65544 1.00000
  Cs8 Cs 0.76965 0.34443 0.17249 1.00000
  Au1 Au 0.00000 0.00000 0.99999 1.00000
  S1 S 0.20634 0.33340 0.66685 1.00000
  S2 S 0.79366 0.66660 0.33313 1.00000
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