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Rb3Sn2Se3

Alexandria ALEX

Alex-ID: agm010000008 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb3Sn2Se3
Alex-ID
agm010000008
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
643.59
ų
Cell a
14.7243
Å
Cell b
6.4663
Å
Cell c
7.1749
Å
α angle
70.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sn2Se3
Rb
6.00 · 37.5%
Sn
4.00 · 25.0%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.7564
eV/atom
Corrected total energy
-54.8629
eV
Raw total energy
-54.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2559
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C3_179_spg11

Decomposition

Rb4SnSe4 Sn

Computed at

2024-04-19 19:22:41.364013

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: agm010000008).

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 agm010000008
data_agm010000008
_cell_length_a     14.72429
_cell_length_b     6.46628
_cell_length_c     7.17486
_cell_angle_alpha  70.41091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       643.59002
_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 0.56211 0.77759 0.27073 1.00000
  Rb2 Rb 0.06211 0.22241 0.72927 1.00000
  Rb3 Rb 0.93789 0.77759 0.27073 1.00000
  Rb4 Rb 0.43789 0.22241 0.72927 1.00000
  Rb5 Rb 0.75000 0.02544 0.68159 1.00000
  Rb6 Rb 0.25000 0.97456 0.31841 1.00000
  Sn1 Sn 0.13856 0.62399 0.02634 1.00000
  Sn2 Sn 0.63856 0.37601 0.97366 1.00000
  Sn3 Sn 0.36144 0.62399 0.02634 1.00000
  Sn4 Sn 0.86144 0.37601 0.97366 1.00000
  Se1 Se 0.55116 0.73187 0.76651 1.00000
  Se2 Se 0.05116 0.26813 0.23349 1.00000
  Se3 Se 0.94884 0.73187 0.76651 1.00000
  Se4 Se 0.44884 0.26813 0.23349 1.00000
  Se5 Se 0.75000 0.48851 0.22943 1.00000
  Se6 Se 0.25000 0.51149 0.77057 1.00000
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