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Cs4AuS2

Alexandria ALEX

Alex-ID: agm096447701 · Space group: P2/m (#10)

Basic Information

Formula
Cs4AuS2
Alex-ID
agm096447701
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
301.51
ų
Cell a
5.5084
Å
Cell b
5.6130
Å
Cell c
9.7523
Å
α angle
90.00
°
β angle
90.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4AuS2
Cs
4.00 · 57.1%
Au
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.9293
eV/atom
Corrected total energy
-21.4630
eV
Raw total energy
-20.1360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Cs3AuS2 CsAu Cs2S

Computed at

2025-04-11 12:56:40

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: agm096447701).

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 agm096447701
data_agm096447701
_cell_length_a     5.50836
_cell_length_b     5.61303
_cell_length_c     9.75230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.55274
_cell_angle_gamma  90.00000
_cell_volume       301.51338
_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 0.23348 0.00000 0.17687 1.00000
  Cs2 Cs 0.24256 0.50000 0.65711 1.00000
  Cs3 Cs 0.75602 0.50000 0.34137 1.00000
  Cs4 Cs 0.76922 0.00000 0.82508 1.00000
  Au1 Au 0.50051 0.50000 0.99976 1.00000
  S1 S 0.00252 0.50000 0.00008 1.00000
  S2 S 0.99569 0.00000 0.49974 1.00000
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