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Rb3(WS4)2

Alexandria ALEX

Alex-ID: agm005646690 · Space group: R-3m (#166)

Basic Information

Formula
Rb3(WS4)2
Alex-ID
agm005646690
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
416.80
ų
Cell a
7.1006
Å
Cell b
7.1006
Å
Cell c
10.3888
Å
α angle
70.02
°
β angle
70.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(WS4)2
Rb
3.00 · 23.1%
W
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-1.2012
eV/atom
Corrected total energy
-77.4447
eV
Raw total energy
-72.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.6363
Total magnetisation
-0.0089
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

RbS3 Rb2WS4 WS2

Computed at

2023-06-16 12:27:31.788355

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: agm005646690).

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 agm005646690
data_agm005646690
_cell_length_a     7.10059
_cell_length_b     7.10059
_cell_length_c     10.38880
_cell_angle_alpha  70.01630
_cell_angle_beta   70.01618
_cell_angle_gamma  60.00020
_cell_volume       416.79969
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.20987 0.20988 0.37036 1.00000
  Rb3 Rb 0.79013 0.79012 0.62964 1.00000
  W1 W 0.41000 0.41000 0.76999 1.00000
  W2 W 0.59000 0.59000 0.23001 1.00000
  S1 S 0.33321 0.33321 0.00037 1.00000
  S2 S 0.66679 0.66679 0.99963 1.00000
  S3 S 0.26791 0.77363 0.69055 1.00000
  S4 S 0.77363 0.26791 0.69055 1.00000
  S5 S 0.26790 0.26790 0.69055 1.00000
  S6 S 0.22637 0.73209 0.30945 1.00000
  S7 S 0.73209 0.22637 0.30945 1.00000
  S8 S 0.73210 0.73210 0.30945 1.00000
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