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RbSn2Se

Alexandria ALEX

Alex-ID: agm002889618 · Space group: I-42d (#122)

Basic Information

Formula
RbSn2Se
Alex-ID
agm002889618
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
277.56
ų
Cell a
5.0275
Å
Cell b
5.0275
Å
Cell c
11.5426
Å
α angle
77.42
°
β angle
77.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn2Se
Se
2.00 · 25.0%
Sn
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3038
eV/atom
Formation energy
-0.2754
eV/atom
Corrected total energy
-27.1306
eV
Raw total energy
-27.1306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.1852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Rb4SnSe4 Sn

Computed at

2016-12-18 16:22:49

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: agm002889618).

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 agm002889618
data_agm002889618
_cell_length_a     5.02748
_cell_length_b     5.02748
_cell_length_c     11.54261
_cell_angle_alpha  77.42137
_cell_angle_beta   77.42137
_cell_angle_gamma  90.00000
_cell_volume       277.56459
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.52359 0.12500 0.25000 1.00000
  Sn2 Sn 0.22641 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.47641 0.75000 1.00000
  Sn4 Sn 0.87500 0.77359 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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