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Rb2Cd(AsS3)2

Alexandria ALEX

Alex-ID: agm004577862 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cd(AsS3)2
Alex-ID
agm004577862
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.40
ų
Cell a
6.9461
Å
Cell b
7.4263
Å
Cell c
7.5935
Å
α angle
107.99
°
β angle
90.00
°
γ angle
117.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd(AsS3)2
Rb
2.00 · 18.2%
Cd
1.00 · 9.1%
As
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.8437
eV/atom
Corrected total energy
-46.2035
eV
Raw total energy
-42.2228
eV

Electronic Structure

Indirect band gap
0.4415
eV
Direct band gap
0.5189
eV
DOS at Fermi level
0.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_237_spg12

Decomposition

RbS3 Rb3As7S12 Rb3AsS4 CdS

Computed at

2022-06-24 23:32:16.162998

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: agm004577862).

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 agm004577862
data_agm004577862
_cell_length_a     6.94614
_cell_length_b     7.42632
_cell_length_c     7.59353
_cell_angle_alpha  107.99287
_cell_angle_beta   90.00000
_cell_angle_gamma  117.88317
_cell_volume       324.39987
_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 0.70788 0.41577 0.20059 1.00000
  Rb2 Rb 0.29212 0.58423 0.79941 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  As1 As 0.97570 0.95140 0.81766 1.00000
  As2 As 0.02430 0.04860 0.18234 1.00000
  S1 S 0.80362 0.60724 0.68747 1.00000
  S2 S 0.19781 0.87299 0.21230 1.00000
  S3 S 0.32483 0.12701 0.78770 1.00000
  S4 S 0.80219 0.12701 0.78770 1.00000
  S5 S 0.67517 0.87299 0.21230 1.00000
  S6 S 0.19638 0.39276 0.31253 1.00000
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