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Rb2PaS5

Alexandria ALEX

Alex-ID: agm003470565 · Space group: Cm (#8)

Basic Information

Formula
Rb2PaS5
Alex-ID
agm003470565
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.14
ų
Cell a
8.4872
Å
Cell b
5.4780
Å
Cell c
7.3495
Å
α angle
111.89
°
β angle
114.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaS5
Rb
2.00 · 25.0%
Pa
1.00 · 12.5%
S
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2527
eV/atom
Formation energy
-1.4162
eV/atom
Corrected total energy
-43.4004
eV
Raw total energy
-40.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_638_spg8

Decomposition

RbPaS3 Rb3PaS4 Rb3PaS8

Computed at

2022-03-24 20:04:04.326470

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: agm003470565).

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 agm003470565
data_agm003470565
_cell_length_a     8.48719
_cell_length_b     5.47799
_cell_length_c     7.34946
_cell_angle_alpha  111.89452
_cell_angle_beta   114.68268
_cell_angle_gamma  89.99116
_cell_volume       283.13657
_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 0.32038 0.81822 0.63628 1.00000
  Rb2 Rb 0.65609 0.18157 0.36322 1.00000
  Pa1 Pa 0.96983 0.97071 0.94144 1.00000
  S1 S 0.71650 0.25902 0.91041 1.00000
  S2 S 0.24188 0.34517 0.11959 1.00000
  S3 S 0.71654 0.65146 0.91042 1.00000
  S4 S 0.24189 0.77440 0.11961 1.00000
  S5 S 0.91389 0.77645 0.55304 1.00000
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