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Cs(AgS2)2

Alexandria ALEX

Alex-ID: agm096079451 · Space group: P1 (#1)

Basic Information

Formula
Cs(AgS2)2
Alex-ID
agm096079451
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.82
ų
Cell a
5.2115
Å
Cell b
5.6318
Å
Cell c
7.9653
Å
α angle
85.48
°
β angle
96.91
°
γ angle
82.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AgS2)2
Cs
1.00 · 14.3%
Ag
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-27.1926
eV
Raw total energy
-24.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1187_spg12

Decomposition

CsS3 CsAg3S2 AgS9

Computed at

2025-04-11 13:23:58

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: agm096079451).

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 agm096079451
data_agm096079451
_cell_length_a     5.21149
_cell_length_b     5.63175
_cell_length_c     7.96532
_cell_angle_alpha  85.47507
_cell_angle_beta   96.91413
_cell_angle_gamma  82.15144
_cell_volume       228.82373
_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 0.20174 0.60805 0.15953 1.00000
  Ag1 Ag 0.59974 0.00659 0.89507 1.00000
  Ag2 Ag 0.67376 0.03270 0.41058 1.00000
  S1 S 0.52074 0.80782 0.64203 1.00000
  S2 S 0.93762 0.35521 0.53090 1.00000
  S3 S 0.80862 0.50931 0.72580 1.00000
  S4 S 0.75777 0.18032 0.13610 1.00000
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