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Rb3Pr3SnSe8

Alexandria ALEX

Alex-ID: agm004687208 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Pr3SnSe8
Alex-ID
agm004687208
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
528.73
ų
Cell a
8.6205
Å
Cell b
8.6218
Å
Cell c
9.6073
Å
α angle
116.69
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr3SnSe8
Rb
3.00 · 20.0%
Pr
3.00 · 20.0%
Sn
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.4169
eV/atom
Corrected total energy
-70.4360
eV
Raw total energy
-70.4360
eV

Electronic Structure

Indirect band gap
0.1187
eV
Direct band gap
0.1187
eV
DOS at Fermi level
1.1440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbPrSe2 Pr8Se15 Rb2SnSe3 SnSe

Computed at

2023-02-13 04:08:50.574108

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: agm004687208).

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 agm004687208
data_agm004687208
_cell_length_a     8.62052
_cell_length_b     8.62182
_cell_length_c     9.60728
_cell_angle_alpha  116.68822
_cell_angle_beta   89.98926
_cell_angle_gamma  120.00500
_cell_volume       528.73282
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26599 0.53225 0.29907 1.00000
  Se2 Se 0.73401 0.46775 0.70093 1.00000
  Se3 Se 0.78103 0.56201 0.30809 1.00000
  Se4 Se 0.21897 0.43799 0.69191 1.00000
  Se5 Se 0.78084 0.02692 0.30782 1.00000
  Se6 Se 0.21916 0.97308 0.69218 1.00000
  Se7 Se 0.24607 0.02678 0.30760 1.00000
  Se8 Se 0.75393 0.97322 0.69240 1.00000
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