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Rb4La3YSe8

Alexandria ALEX

Alex-ID: agm044256063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4La3YSe8
Alex-ID
agm044256063
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
540.24
ų
Cell a
9.4861
Å
Cell b
9.4861
Å
Cell c
9.4861
Å
α angle
55.48
°
β angle
55.48
°
γ angle
55.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4La3YSe8
Rb
4.00 · 25.0%
La
3.00 · 18.8%
Y
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.7909
eV/atom
Corrected total energy
-81.6954
eV
Raw total energy
-81.6954
eV

Electronic Structure

Indirect band gap
2.1701
eV
Direct band gap
2.1701
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

RbLaSe2 RbYSe2

Computed at

2025-03-07 12:32:08

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: agm044256063).

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 agm044256063
data_agm044256063
_cell_length_a     9.48613
_cell_length_b     9.48613
_cell_length_c     9.48613
_cell_angle_alpha  55.47904
_cell_angle_beta   55.47904
_cell_angle_gamma  55.47904
_cell_volume       540.23849
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74296 0.22805 0.22805 1.00000
  Se2 Se 0.22805 0.74296 0.22805 1.00000
  Se3 Se 0.26562 0.26562 0.26562 1.00000
  Se4 Se 0.22805 0.22805 0.74296 1.00000
  Se5 Se 0.77195 0.77195 0.25704 1.00000
  Se6 Se 0.73438 0.73438 0.73438 1.00000
  Se7 Se 0.77195 0.25704 0.77195 1.00000
  Se8 Se 0.25704 0.77195 0.77195 1.00000
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