Navigation

HEAS Data Platform · Materials Science Database

Rb2YSnSe5

Alexandria ALEX

Alex-ID: agm005152192 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2YSnSe5
Alex-ID
agm005152192
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
640.47
ų
Cell a
4.1271
Å
Cell b
10.5035
Å
Cell c
15.0684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2YSnSe5
Rb
4.00 · 22.2%
Y
2.00 · 11.1%
Sn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-1.0083
eV/atom
Corrected total energy
-77.8572
eV
Raw total energy
-77.8572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2635
eV
DOS at Fermi level
10.6829
Total magnetisation
1.7588
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

RbSnSe3 RbYSe2

Computed at

2023-01-19 13:51:44.380630

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: agm005152192).

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 agm005152192
data_agm005152192
_cell_length_a     4.12710
_cell_length_b     10.50346
_cell_length_c     15.06839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.33025
_cell_volume       640.46747
_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 0.86115 0.72229 0.82392 1.00000
  Rb2 Rb 0.12902 0.25805 0.68950 1.00000
  Rb3 Rb 0.13885 0.27771 0.32392 1.00000
  Rb4 Rb 0.87098 0.74195 0.18950 1.00000
  Y1 Y 0.79799 0.59598 0.52888 1.00000
  Y2 Y 0.20201 0.40402 0.02888 1.00000
  Sn1 Sn 0.55981 0.11963 0.92042 1.00000
  Sn2 Sn 0.44019 0.88037 0.42042 1.00000
  Se1 Se 0.33467 0.66934 0.01093 1.00000
  Se2 Se 0.68223 0.36447 0.88741 1.00000
  Se3 Se 0.49755 0.99511 0.77961 1.00000
  Se4 Se 0.30436 0.60872 0.65271 1.00000
  Se5 Se 0.95174 0.90349 0.53060 1.00000
  Se6 Se 0.66533 0.33066 0.51093 1.00000
  Se7 Se 0.31777 0.63553 0.38741 1.00000
  Se8 Se 0.50245 0.00489 0.27961 1.00000
  Se9 Se 0.69564 0.39128 0.15271 1.00000
  Se10 Se 0.04826 0.09651 0.03060 1.00000
Get direct link