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Rb2Pa(SnS3)2

Alexandria ALEX

Alex-ID: agm004577909 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pa(SnS3)2
Alex-ID
agm004577909
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.41
ų
Cell a
7.5546
Å
Cell b
7.3054
Å
Cell c
8.4957
Å
α angle
114.18
°
β angle
90.00
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pa(SnS3)2
Rb
2.00 · 18.2%
Pa
1.00 · 9.1%
Sn
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-1.3485
eV/atom
Corrected total energy
-59.0372
eV
Raw total energy
-55.0564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

RbSnS2 RbPaSnS4

Computed at

2022-06-25 02:00:00.427584

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: agm004577909).

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 agm004577909
data_agm004577909
_cell_length_a     7.55465
_cell_length_b     7.30543
_cell_length_c     8.49571
_cell_angle_alpha  114.17669
_cell_angle_beta   90.00000
_cell_angle_gamma  121.13502
_cell_volume       352.41386
_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 0.70072 0.40144 0.16423 1.00000
  Rb2 Rb 0.29928 0.59856 0.83577 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.94832 0.89664 0.79843 1.00000
  Sn2 Sn 0.05168 0.10336 0.20157 1.00000
  S1 S 0.72667 0.45334 0.56965 1.00000
  S2 S 0.20507 0.88758 0.23714 1.00000
  S3 S 0.31749 0.11242 0.76286 1.00000
  S4 S 0.79493 0.11242 0.76286 1.00000
  S5 S 0.68251 0.88758 0.23714 1.00000
  S6 S 0.27333 0.54666 0.43035 1.00000
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