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RbPS2

Alexandria ALEX

Alex-ID: agm005648673 · Space group: P-1 (#2)

Basic Information

Formula
RbPS2
Alex-ID
agm005648673
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.46
ų
Cell a
6.7392
Å
Cell b
11.4038
Å
Cell c
8.2568
Å
α angle
36.71
°
β angle
52.36
°
γ angle
64.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPS2
Rb
2.00 · 25.0%
P
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.9957
eV/atom
Corrected total energy
-37.2301
eV
Raw total energy
-34.5763
eV

Electronic Structure

Indirect band gap
1.6740
eV
Direct band gap
1.6807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6520_spg1

Decomposition

Rb3P4S9 Rb2PS3 P

Computed at

2023-07-13 10:54:46.494659

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: agm005648673).

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 agm005648673
data_agm005648673
_cell_length_a     6.73920
_cell_length_b     11.40377
_cell_length_c     8.25676
_cell_angle_alpha  36.71060
_cell_angle_beta   52.36417
_cell_angle_gamma  64.93266
_cell_volume       297.46463
_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 0.36982 0.19702 0.30234 1.00000
  Rb2 Rb 0.90794 0.68755 0.76088 1.00000
  P1 P 0.10187 0.63660 0.24048 1.00000
  P2 P 0.17588 0.24796 0.82277 1.00000
  S1 S 0.34969 0.56341 0.39998 1.00000
  S2 S 0.32706 0.68788 0.87111 1.00000
  S3 S 0.95070 0.19670 0.19213 1.00000
  S4 S 0.92805 0.32114 0.66330 1.00000
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