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Rb5PaS5

Alexandria ALEX

Alex-ID: agm003673385 · Space group: C2/m (#12)

Basic Information

Formula
Rb5PaS5
Alex-ID
agm003673385
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.29
ų
Cell a
6.0977
Å
Cell b
8.1872
Å
Cell c
8.9864
Å
α angle
107.74
°
β angle
90.00
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PaS5
Rb
5.00 · 45.5%
Pa
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.6039
eV/atom
Corrected total energy
-52.6166
eV
Raw total energy
-49.2993
eV

Electronic Structure

Indirect band gap
1.8356
eV
Direct band gap
1.8356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb2S Rb3PaS4

Computed at

2022-04-09 18:07:41.147439

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: agm003673385).

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 agm003673385
data_agm003673385
_cell_length_a     6.09775
_cell_length_b     8.18719
_cell_length_c     8.98640
_cell_angle_alpha  107.73727
_cell_angle_beta   90.00000
_cell_angle_gamma  111.86345
_cell_volume       393.29127
_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 0.69572 0.39143 0.30727 1.00000
  Rb2 Rb 0.67591 0.35182 0.84733 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32409 0.64818 0.15267 1.00000
  Rb5 Rb 0.30428 0.60857 0.69273 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87342 0.74684 0.13940 1.00000
  S2 S 0.86764 0.73529 0.72127 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13236 0.26471 0.27873 1.00000
  S5 S 0.12658 0.25316 0.86060 1.00000
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