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Rb3SnPSe7

Alexandria ALEX

Alex-ID: agm022091192 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb3SnPSe7
Alex-ID
agm022091192
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
862.55
ų
Cell a
7.4554
Å
Cell b
10.2815
Å
Cell c
12.4016
Å
α angle
100.44
°
β angle
91.46
°
γ angle
111.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SnPSe7
Rb
6.00 · 25.0%
Sn
2.00 · 8.3%
P
2.00 · 8.3%
Se
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.6920
eV/atom
Corrected total energy
-90.1076
eV
Raw total energy
-90.1076
eV

Electronic Structure

Indirect band gap
1.4238
eV
Direct band gap
1.4238
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D7_36_spg2

Decomposition

Rb5Sn(PSe5)3 Rb2SnSe3

Computed at

2025-01-25 01:28:34

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: agm022091192).

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 agm022091192
data_agm022091192
_cell_length_a     7.45536
_cell_length_b     10.28146
_cell_length_c     12.40164
_cell_angle_alpha  100.43681
_cell_angle_beta   91.46028
_cell_angle_gamma  111.95423
_cell_volume       862.54914
_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 0.46137 0.50599 0.79114 1.00000
  Rb2 Rb 0.53875 0.49396 0.20869 1.00000
  Rb3 Rb 0.19951 0.87550 0.39253 1.00000
  Rb4 Rb 0.80049 0.12438 0.60748 1.00000
  Rb5 Rb 0.19838 0.81181 0.00845 1.00000
  Rb6 Rb 0.80169 0.18833 0.99153 1.00000
  Sn1 Sn 0.03048 0.42969 0.36417 1.00000
  Sn2 Sn 0.96950 0.57027 0.63590 1.00000
  P1 P 0.70387 0.93008 0.22079 1.00000
  P2 P 0.29608 0.06996 0.77920 1.00000
  Se1 Se 0.66935 0.78254 0.06010 1.00000
  Se2 Se 0.33054 0.21763 0.93981 1.00000
  Se3 Se 0.02292 0.05877 0.19215 1.00000
  Se4 Se 0.97704 0.94124 0.80789 1.00000
  Se5 Se 0.17316 0.23090 0.35789 1.00000
  Se6 Se 0.82678 0.76905 0.64218 1.00000
  Se7 Se 0.27528 0.61639 0.52873 1.00000
  Se8 Se 0.72469 0.38358 0.47131 1.00000
  Se9 Se 0.03260 0.51728 0.19043 1.00000
  Se10 Se 0.96757 0.48264 0.80961 1.00000
  Se11 Se 0.45762 0.93047 0.77534 1.00000
  Se12 Se 0.54241 0.06962 0.22474 1.00000
  Se13 Se 0.68862 0.83861 0.36782 1.00000
  Se14 Se 0.31128 0.16130 0.63211 1.00000
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