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Cs2RbS6

Alexandria ALEX

Alex-ID: agm005669700 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs2RbS6
Alex-ID
agm005669700
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
328.35
ų
Cell a
5.0903
Å
Cell b
8.6283
Å
Cell c
8.6272
Å
α angle
119.94
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbS6
Cs
2.00 · 22.2%
Rb
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.9892
eV/atom
Corrected total energy
-36.3483
eV
Raw total energy
-32.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0900
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_411_spg162

Decomposition

Rb2S3 Cs2S3 Cs2S5

Computed at

2023-07-12 22:50:11.152355

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: agm005669700).

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 agm005669700
data_agm005669700
_cell_length_a     5.09025
_cell_length_b     8.62827
_cell_length_c     8.62725
_cell_angle_alpha  119.93761
_cell_angle_beta   89.99084
_cell_angle_gamma  89.99101
_cell_volume       328.35145
_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 0.50000 0.33315 0.66680 1.00000
  Cs2 Cs 0.50000 0.66686 0.33318 1.00000
  Rb1 Rb 1.00000 0.99999 0.00000 1.00000
  S1 S 0.00002 0.99948 0.61529 1.00000
  S2 S 0.00003 0.61522 0.99940 1.00000
  S3 S 0.00045 0.38467 0.38458 1.00000
  S4 S 0.99997 0.38478 0.00059 1.00000
  S5 S 0.99998 0.00051 0.38470 1.00000
  S6 S 0.99955 0.61534 0.61542 1.00000
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