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RbAg3S2

Alexandria ALEX

Alex-ID: agm005268970 · Space group: C2/m (#12)

Basic Information

Formula
RbAg3S2
Alex-ID
agm005268970
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.23
ų
Cell a
9.2606
Å
Cell b
9.2606
Å
Cell c
8.8684
Å
α angle
66.64
°
β angle
66.64
°
γ angle
26.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg3S2
Rb
2.00 · 16.7%
Ag
6.00 · 50.0%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.5082
eV/atom
Corrected total energy
-41.6510
eV
Raw total energy
-38.9972
eV

Electronic Structure

Indirect band gap
0.0424
eV
Direct band gap
0.0424
eV
DOS at Fermi level
1.4156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1699_spg12

Decomposition

RbAg3S2

Computed at

2023-05-06 07:54:37.652586

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: agm005268970).

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 agm005268970
data_agm005268970
_cell_length_a     9.26061
_cell_length_b     9.26061
_cell_length_c     8.86840
_cell_angle_alpha  66.64034
_cell_angle_beta   66.64034
_cell_angle_gamma  26.52910
_cell_volume       310.23439
_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 0.21912 0.21912 0.78545 1.00000
  Rb2 Rb 0.78088 0.78088 0.21455 1.00000
  Ag1 Ag 0.90799 0.90799 0.49671 1.00000
  Ag2 Ag 0.00309 0.00309 0.15671 1.00000
  Ag3 Ag 0.09201 0.09201 0.50329 1.00000
  Ag4 Ag 0.44664 0.44664 0.68705 1.00000
  Ag5 Ag 0.55336 0.55336 0.31295 1.00000
  Ag6 Ag 0.99691 0.99691 0.84329 1.00000
  S1 S 0.40677 0.40677 0.30298 1.00000
  S2 S 0.85893 0.85893 0.80286 1.00000
  S3 S 0.14107 0.14107 0.19714 1.00000
  S4 S 0.59323 0.59323 0.69702 1.00000
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