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CsSiAuS3

Alexandria ALEX

Alex-ID: agm020279002 · Space group: C2/m (#12)

Basic Information

Formula
CsSiAuS3
Alex-ID
agm020279002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.13
ų
Cell a
6.4225
Å
Cell b
7.8630
Å
Cell c
7.9103
Å
α angle
98.35
°
β angle
87.18
°
γ angle
93.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiAuS3
Cs
2.00 · 16.7%
Si
2.00 · 16.7%
Au
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.1373
eV/atom
Corrected total energy
-57.5257
eV
Raw total energy
-53.5449
eV

Electronic Structure

Indirect band gap
2.7385
eV
Direct band gap
2.7826
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_18_spg2

Decomposition

CsSiAuS3

Computed at

2025-03-02 04:32:00

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: agm020279002).

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 agm020279002
data_agm020279002
_cell_length_a     6.42245
_cell_length_b     7.86299
_cell_length_c     7.91033
_cell_angle_alpha  98.35260
_cell_angle_beta   87.18228
_cell_angle_gamma  93.58717
_cell_volume       394.13242
_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 0.77193 0.30957 0.18691 1.00000
  Cs2 Cs 0.22807 0.69043 0.81309 1.00000
  Si1 Si 0.99954 0.85870 0.36074 1.00000
  Si2 Si 0.00046 0.14130 0.63926 1.00000
  Au1 Au 0.50178 0.26015 0.75735 1.00000
  Au2 Au 0.49822 0.73985 0.24265 1.00000
  S1 S 0.17997 0.63814 0.35041 1.00000
  S2 S 0.81790 0.84392 0.13938 1.00000
  S3 S 0.81583 0.89777 0.60078 1.00000
  S4 S 0.82003 0.36186 0.64959 1.00000
  S5 S 0.18417 0.10223 0.39922 1.00000
  S6 S 0.18210 0.15608 0.86062 1.00000
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