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RbP2WS8

Alexandria ALEX

Alex-ID: agm004883089 · Space group: R-3 (#148)

Basic Information

Formula
RbP2WS8
Alex-ID
agm004883089
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
305.24
ų
Cell a
5.9781
Å
Cell b
5.9781
Å
Cell c
10.4490
Å
α angle
73.38
°
β angle
73.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP2WS8
Rb
1.00 · 8.3%
P
2.00 · 16.7%
W
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
-0.7965
eV/atom
Corrected total energy
-67.3183
eV
Raw total energy
-62.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3990
Total magnetisation
0.8842
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

P2S5 P2S7 RbPS3 WS2

Computed at

2023-01-06 17:27:12.407445

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: agm004883089).

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 agm004883089
data_agm004883089
_cell_length_a     5.97809
_cell_length_b     5.97809
_cell_length_c     10.44904
_cell_angle_alpha  73.37782
_cell_angle_beta   73.37782
_cell_angle_gamma  60.00000
_cell_volume       305.24262
_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 0.50000 0.50000 0.50000 1.00000
  P1 P 0.26577 0.26577 0.20269 1.00000
  P2 P 0.73423 0.73423 0.79731 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  S1 S 0.19890 0.19890 0.40329 1.00000
  S2 S 0.62434 0.28834 0.13686 1.00000
  S3 S 0.80110 0.80110 0.59671 1.00000
  S4 S 0.95046 0.62434 0.13686 1.00000
  S5 S 0.04954 0.37566 0.86314 1.00000
  S6 S 0.28834 0.95046 0.13686 1.00000
  S7 S 0.71166 0.04954 0.86314 1.00000
  S8 S 0.37566 0.71166 0.86314 1.00000
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