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Rb(AgS3)2

Alexandria ALEX

Alex-ID: agm097218871 · Space group: P1 (#1)

Basic Information

Formula
Rb(AgS3)2
Alex-ID
agm097218871
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.96
ų
Cell a
4.6780
Å
Cell b
7.3905
Å
Cell c
8.3521
Å
α angle
78.57
°
β angle
78.64
°
γ angle
65.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(AgS3)2
Rb
1.00 · 11.1%
Ag
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.6132
eV/atom
Corrected total energy
-36.9531
eV
Raw total energy
-32.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4590_spg12

Decomposition

RbAg5S3 AgS2 Rb3AgS13

Computed at

2025-04-08 15:05:32

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: agm097218871).

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 agm097218871
data_agm097218871
_cell_length_a     4.67798
_cell_length_b     7.39050
_cell_length_c     8.35213
_cell_angle_alpha  78.57317
_cell_angle_beta   78.64074
_cell_angle_gamma  65.27299
_cell_volume       254.96107
_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
  Rb1 Rb 0.80014 0.51212 0.42820 1.00000
  Ag1 Ag 0.75633 0.89074 0.98460 1.00000
  Ag2 Ag 0.12775 0.95900 0.53043 1.00000
  S1 S 0.35276 0.18660 0.80706 1.00000
  S2 S 0.41928 0.44175 0.82822 1.00000
  S3 S 0.21629 0.73920 0.14450 1.00000
  S4 S 0.02999 0.68438 0.74242 1.00000
  S5 S 0.30282 0.95538 0.22247 1.00000
  S6 S 0.49464 0.13082 0.56211 1.00000
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