Navigation

HEAS Data Platform · Materials Science Database

Rb2PaS3

Alexandria ALEX

Alex-ID: agm005671973 · Space group: C2/m (#12)

Basic Information

Formula
Rb2PaS3
Alex-ID
agm005671973
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.89
ų
Cell a
7.4584
Å
Cell b
7.4583
Å
Cell c
8.1219
Å
α angle
99.03
°
β angle
99.03
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaS3
Rb
4.00 · 33.3%
Pa
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.8060
eV/atom
Corrected total energy
-69.3046
eV
Raw total energy
-65.3238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.8276
Total magnetisation
2.0051
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Rb3PaS4 PaS

Computed at

2023-08-25 04:20:08.215485

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: agm005671973).

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 agm005671973
data_agm005671973
_cell_length_a     7.45835
_cell_length_b     7.45831
_cell_length_c     8.12190
_cell_angle_alpha  99.03454
_cell_angle_beta   99.03253
_cell_angle_gamma  119.90373
_cell_volume       371.89210
_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 0.83335 0.16665 0.50000 1.00000
  Rb2 Rb 0.33333 0.66666 0.00000 1.00000
  Rb3 Rb 0.17883 0.82116 0.50000 1.00000
  Rb4 Rb 0.48785 0.51215 0.50000 1.00000
  Pa1 Pa 0.00089 0.99912 0.00001 1.00000
  Pa2 Pa 0.66577 0.33422 0.99999 1.00000
  S1 S 0.64869 0.98204 0.80403 1.00000
  S2 S 0.01797 0.35130 0.19597 1.00000
  S3 S 0.88125 0.59849 0.80149 1.00000
  S4 S 0.26514 0.21458 0.80149 1.00000
  S5 S 0.40151 0.11875 0.19851 1.00000
  S6 S 0.78542 0.73486 0.19851 1.00000
Get direct link