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Rb2Ag5S4

Alexandria ALEX

Alex-ID: agm003365752 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Ag5S4
Alex-ID
agm003365752
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
270.45
ų
Cell a
5.9600
Å
Cell b
7.1487
Å
Cell c
7.5925
Å
α angle
80.58
°
β angle
66.89
°
γ angle
65.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ag5S4
Rb
2.00 · 18.2%
Ag
5.00 · 45.5%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.5364
eV/atom
Corrected total energy
-38.6014
eV
Raw total energy
-35.9475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

RbAgS Rb2S5 RbAg3S2

Computed at

2022-02-05 16:43:00.165141

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: agm003365752).

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 agm003365752
data_agm003365752
_cell_length_a     5.96005
_cell_length_b     7.14866
_cell_length_c     7.59252
_cell_angle_alpha  80.58309
_cell_angle_beta   66.89019
_cell_angle_gamma  65.36322
_cell_volume       270.44629
_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 0.84027 0.00000 0.31945 1.00000
  Rb2 Rb 0.15973 1.00000 0.68055 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
  S1 S 0.48095 0.29232 0.74578 1.00000
  S2 S 0.51905 0.70768 0.25422 1.00000
  S3 S 0.22673 0.29232 0.25422 1.00000
  S4 S 0.77327 0.70768 0.74578 1.00000
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