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Rb2PSCl5

Alexandria ALEX

Alex-ID: agm005167950 · Space group: I4mm (#107)

Basic Information

Formula
Rb2PSCl5
Alex-ID
agm005167950
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
259.46
ų
Cell a
7.2015
Å
Cell b
7.2015
Å
Cell c
7.2015
Å
α angle
88.07
°
β angle
121.12
°
γ angle
121.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PSCl5
Rb
2.00 · 22.2%
P
1.00 · 11.1%
S
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-1.4187
eV/atom
Corrected total energy
-30.5099
eV
Raw total energy
-29.8464
eV

Electronic Structure

Indirect band gap
0.1952
eV
Direct band gap
0.1952
eV
DOS at Fermi level
1.0585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

PSCl3 RbCl

Computed at

2023-01-17 21:19:53.194460

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: agm005167950).

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 agm005167950
data_agm005167950
_cell_length_a     7.20154
_cell_length_b     7.20154
_cell_length_c     7.20154
_cell_angle_alpha  88.06807
_cell_angle_beta   121.12160
_cell_angle_gamma  121.12160
_cell_volume       259.45840
_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 0.50000 0.25350 0.75350 1.00000
  Rb2 Rb 0.50000 0.75350 0.25350 1.00000
  P1 P 0.00000 0.98144 0.98144 1.00000
  S1 S 0.00000 0.78484 0.78484 1.00000
  Cl1 Cl 0.44877 0.22930 0.22930 1.00000
  Cl2 Cl 0.55123 0.78053 0.78053 1.00000
  Cl3 Cl 0.00000 0.78053 0.22930 1.00000
  Cl4 Cl 0.00000 0.22930 0.78053 1.00000
  Cl5 Cl 0.00000 0.20711 0.20711 1.00000
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