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Rb8LiSe4

Alexandria ALEX

Alex-ID: agm097956983 · Space group: Pm (#6)

Basic Information

Formula
Rb8LiSe4
Alex-ID
agm097956983
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
558.94
ų
Cell a
12.9688
Å
Cell b
4.9417
Å
Cell c
9.4728
Å
α angle
90.00
°
β angle
112.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8LiSe4
Rb
8.00 · 61.5%
Li
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.9425
eV/atom
Corrected total energy
-35.8698
eV
Raw total energy
-35.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2455
eV
DOS at Fermi level
1.6067
Total magnetisation
0.3718
μB

Additional Information

Prototype ID

AB4C8_1939_spg6

Decomposition

RbLiSe Rb2Se Rb

Computed at

2025-06-16 14:48:42

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: agm097956983).

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 agm097956983
data_agm097956983
_cell_length_a     12.96882
_cell_length_b     4.94175
_cell_length_c     9.47276
_cell_angle_alpha  90.00000
_cell_angle_beta   112.97554
_cell_angle_gamma  90.00000
_cell_volume       558.93625
_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 0.62415 0.50000 0.08137 1.00000
  Rb2 Rb 0.32441 0.50000 0.25476 1.00000
  Rb3 Rb 0.46786 0.00000 0.72345 1.00000
  Rb4 Rb 0.86838 0.50000 0.57823 1.00000
  Rb5 Rb 0.99975 0.50000 0.27983 1.00000
  Rb6 Rb 0.59958 0.00000 0.41333 1.00000
  Rb7 Rb 0.83269 0.00000 0.91428 1.00000
  Rb8 Rb 0.24417 0.50000 0.79239 1.00000
  Li1 Li 0.15285 0.00000 0.98829 1.00000
  Se1 Se 0.05999 0.50000 0.95988 1.00000
  Se2 Se 0.37888 0.00000 0.04133 1.00000
  Se3 Se 0.63284 0.50000 0.68429 1.00000
  Se4 Se 0.81446 0.00000 0.28857 1.00000
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