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RbSnPS4

Alexandria ALEX

Alex-ID: agm019531455 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSnPS4
Alex-ID
agm019531455
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
428.42
ų
Cell a
7.0321
Å
Cell b
6.5463
Å
Cell c
9.6371
Å
α angle
90.00
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnPS4
Rb
2.00 · 14.3%
Sn
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-67.6376
eV
Raw total energy
-62.3299
eV

Electronic Structure

Indirect band gap
1.7569
eV
Direct band gap
1.9152
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_552_spg11

Decomposition

RbSnPS4

Computed at

2025-02-27 01:20:52

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: agm019531455).

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 agm019531455
data_agm019531455
_cell_length_a     7.03215
_cell_length_b     6.54632
_cell_length_c     9.63714
_cell_angle_alpha  90.00000
_cell_angle_beta   105.05355
_cell_angle_gamma  90.00000
_cell_volume       428.41827
_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 0.24267 0.25000 0.55330 1.00000
  Rb2 Rb 0.75733 0.75000 0.44670 1.00000
  Sn1 Sn 0.20645 0.25000 0.05011 1.00000
  Sn2 Sn 0.79355 0.75000 0.94989 1.00000
  P1 P 0.82392 0.25000 0.75149 1.00000
  P2 P 0.17608 0.75000 0.24851 1.00000
  S1 S 0.97826 0.50486 0.18379 1.00000
  S2 S 0.02174 0.00486 0.81621 1.00000
  S3 S 0.02174 0.49514 0.81621 1.00000
  S4 S 0.97826 0.99514 0.18379 1.00000
  S5 S 0.62038 0.25000 0.86478 1.00000
  S6 S 0.37962 0.75000 0.13522 1.00000
  S7 S 0.72488 0.25000 0.53621 1.00000
  S8 S 0.27512 0.75000 0.46379 1.00000
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