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Rb(PSe3)2

Alexandria ALEX

Alex-ID: agm097301328 · Space group: P1 (#1)

Basic Information

Formula
Rb(PSe3)2
Alex-ID
agm097301328
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.23
ų
Cell a
5.7401
Å
Cell b
7.4099
Å
Cell c
7.3267
Å
α angle
100.31
°
β angle
95.64
°
γ angle
84.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PSe3)2
Rb
1.00 · 11.1%
P
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-34.1812
eV
Raw total energy
-34.1812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1851
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_1712_spg12

Decomposition

RbPSe6 Rb3P4Se9 PSe

Computed at

2025-04-08 14:01:39

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: agm097301328).

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 agm097301328
data_agm097301328
_cell_length_a     5.74010
_cell_length_b     7.40988
_cell_length_c     7.32670
_cell_angle_alpha  100.30856
_cell_angle_beta   95.64158
_cell_angle_gamma  84.70466
_cell_volume       304.22535
_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 0.49447 0.38448 0.29397 1.00000
  P1 P 0.05612 0.98853 0.23164 1.00000
  P2 P 0.06744 0.10343 0.57254 1.00000
  Se1 Se 0.35793 0.68706 0.89851 1.00000
  Se2 Se 0.60653 0.79054 0.70932 1.00000
  Se3 Se 0.99299 0.18860 0.04901 1.00000
  Se4 Se 0.02437 0.40423 0.60275 1.00000
  Se5 Se 0.44143 0.85275 0.21093 1.00000
  Se6 Se 0.45871 0.10038 0.68134 1.00000
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