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Rb2Y4Si2Se11

Alexandria ALEX

Alex-ID: agm009263284 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Rb2Y4Si2Se11
Alex-ID
agm009263284
Elements
4
Sites
76
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
2,337.52
ų
Cell a
9.0944
Å
Cell b
9.0944
Å
Cell c
28.2625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Y4Si2Se11
Rb
8.00 · 10.5%
Y
16.00 · 21.1%
Si
8.00 · 10.5%
Se
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-1.3903
eV/atom
Corrected total energy
-413.7809
eV
Raw total energy
-413.7810
eV

Electronic Structure

Indirect band gap
1.0358
eV
Direct band gap
1.0358
eV
DOS at Fermi level
-0.0778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C4D11_7_spg130

Decomposition

RbYSiSe4 Y2Se3

Computed at

2025-01-25 05:16:36

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: agm009263284).

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 agm009263284
data_agm009263284
_cell_length_a     9.09437
_cell_length_b     9.09437
_cell_length_c     28.26246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2337.52195
_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 0.50000 0.63317 1.00000
  Rb2 Rb 0.00000 0.50000 0.80114 1.00000
  Rb3 Rb 0.50000 0.00000 0.69886 1.00000
  Rb4 Rb 0.00000 0.50000 0.13317 1.00000
  Rb5 Rb 0.00000 0.50000 0.30114 1.00000
  Rb6 Rb 0.50000 0.00000 0.86683 1.00000
  Rb7 Rb 0.50000 0.00000 0.19886 1.00000
  Rb8 Rb 0.50000 0.00000 0.36683 1.00000
  Y1 Y 0.89709 0.19781 0.44385 1.00000
  Y2 Y 0.60291 0.30219 0.55615 1.00000
  Y3 Y 0.80219 0.89709 0.55615 1.00000
  Y4 Y 0.69781 0.39709 0.94385 1.00000
  Y5 Y 0.30219 0.60291 0.94385 1.00000
  Y6 Y 0.60291 0.69781 0.05615 1.00000
  Y7 Y 0.19781 0.89709 0.05615 1.00000
  Y8 Y 0.69781 0.60291 0.44385 1.00000
  Y9 Y 0.39709 0.69781 0.55615 1.00000
  Y10 Y 0.89709 0.80219 0.94385 1.00000
  Y11 Y 0.30219 0.39709 0.44385 1.00000
  Y12 Y 0.80219 0.10291 0.05615 1.00000
  Y13 Y 0.39709 0.30219 0.05615 1.00000
  Y14 Y 0.10291 0.80219 0.44385 1.00000
  Y15 Y 0.10291 0.19781 0.94385 1.00000
  Y16 Y 0.19781 0.10291 0.55615 1.00000
  Si1 Si 0.00000 0.00000 0.69508 1.00000
  Si2 Si 0.50000 0.50000 0.80492 1.00000
  Si3 Si 0.50000 0.50000 0.19508 1.00000
  Si4 Si 0.00000 0.00000 0.30492 1.00000
  Si5 Si 0.50000 0.50000 0.69508 1.00000
  Si6 Si 0.00000 0.00000 0.80492 1.00000
  Si7 Si 0.00000 0.00000 0.19508 1.00000
  Si8 Si 0.50000 0.50000 0.30492 1.00000
  Se1 Se 0.19426 0.89471 0.95247 1.00000
  Se2 Se 0.30574 0.60529 0.04753 1.00000
  Se3 Se 0.19426 0.10529 0.45247 1.00000
  Se4 Se 0.15983 0.14665 0.65461 1.00000
  Se5 Se 0.60529 0.30574 0.45247 1.00000
  Se6 Se 0.10529 0.19426 0.04753 1.00000
  Se7 Se 0.15983 0.85335 0.15461 1.00000
  Se8 Se 0.80574 0.89471 0.45247 1.00000
  Se9 Se 0.86352 0.86352 0.25000 1.00000
  Se10 Se 0.80574 0.10529 0.95247 1.00000
  Se11 Se 0.89471 0.19426 0.54753 1.00000
  Se12 Se 0.39471 0.69426 0.45247 1.00000
  Se13 Se 0.63648 0.63648 0.75000 1.00000
  Se14 Se 0.86352 0.13648 0.75000 1.00000
  Se15 Se 0.85335 0.84017 0.84539 1.00000
  Se16 Se 0.64665 0.65983 0.15461 1.00000
  Se17 Se 0.00000 0.50000 0.93753 1.00000
  Se18 Se 0.39471 0.30574 0.95247 1.00000
  Se19 Se 0.36352 0.36352 0.75000 1.00000
  Se20 Se 0.14665 0.84017 0.34539 1.00000
  Se21 Se 0.85335 0.15983 0.34539 1.00000
  Se22 Se 0.35335 0.34017 0.15461 1.00000
  Se23 Se 0.30574 0.39471 0.54753 1.00000
  Se24 Se 0.00000 0.50000 0.43753 1.00000
  Se25 Se 0.65983 0.35335 0.84539 1.00000
  Se26 Se 0.84017 0.85335 0.65461 1.00000
  Se27 Se 0.50000 0.00000 0.56247 1.00000
  Se28 Se 0.65983 0.64665 0.34539 1.00000
  Se29 Se 0.34017 0.64665 0.84539 1.00000
  Se30 Se 0.35335 0.65983 0.65461 1.00000
  Se31 Se 0.36352 0.63648 0.25000 1.00000
  Se32 Se 0.60529 0.69426 0.95247 1.00000
  Se33 Se 0.63648 0.36352 0.25000 1.00000
  Se34 Se 0.89471 0.80574 0.04753 1.00000
  Se35 Se 0.34017 0.35335 0.34539 1.00000
  Se36 Se 0.50000 0.00000 0.06247 1.00000
  Se37 Se 0.84017 0.14665 0.15461 1.00000
  Se38 Se 0.69426 0.39471 0.04753 1.00000
  Se39 Se 0.64665 0.34017 0.65461 1.00000
  Se40 Se 0.10529 0.80574 0.54753 1.00000
  Se41 Se 0.13648 0.13648 0.25000 1.00000
  Se42 Se 0.14665 0.15983 0.84539 1.00000
  Se43 Se 0.13648 0.86352 0.75000 1.00000
  Se44 Se 0.69426 0.60529 0.54753 1.00000
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