Navigation

HEAS Data Platform · Materials Science Database

RbWS3

Alexandria ALEX

Alex-ID: agm005830786 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbWS3
Alex-ID
agm005830786
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.48
ų
Cell a
7.3521
Å
Cell b
6.8650
Å
Cell c
6.2722
Å
α angle
93.45
°
β angle
89.89
°
γ angle
110.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbWS3
Rb
2.00 · 20.0%
W
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-1.2545
eV/atom
Corrected total energy
-65.1516
eV
Raw total energy
-61.1708
eV

Electronic Structure

Indirect band gap
1.5823
eV
Direct band gap
1.5956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1296_spg63

Decomposition

Rb2WS4 WS2

Computed at

2023-07-08 06:32:12.068706

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: agm005830786).

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 agm005830786
data_agm005830786
_cell_length_a     7.35212
_cell_length_b     6.86501
_cell_length_c     6.27218
_cell_angle_alpha  93.45023
_cell_angle_beta   89.89290
_cell_angle_gamma  110.21337
_cell_volume       296.47592
_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 0.70777 0.80889 0.84469 1.00000
  Rb2 Rb 0.36164 0.19742 0.41932 1.00000
  W1 W 0.06564 0.43043 0.91923 1.00000
  W2 W 0.00373 0.57554 0.34491 1.00000
  S1 S 0.82901 0.36699 0.63068 1.00000
  S2 S 0.78418 0.31716 0.12204 1.00000
  S3 S 0.28522 0.68872 0.14216 1.00000
  S4 S 0.16986 0.16896 0.91432 1.00000
  S5 S 0.89959 0.83706 0.34972 1.00000
  S6 S 0.24032 0.63904 0.63347 1.00000
Get direct link