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RbLi2Se9

Alexandria ALEX

Alex-ID: agm101118564 · Space group: P1 (#1)

Basic Information

Formula
RbLi2Se9
Alex-ID
agm101118564
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
346.63
ų
Cell a
4.8710
Å
Cell b
8.1696
Å
Cell c
9.6945
Å
α angle
64.04
°
β angle
88.88
°
γ angle
91.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2Se9
Rb
1.00 · 8.3%
Li
2.00 · 16.7%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.4179
eV/atom
Corrected total energy
-41.2257
eV
Raw total energy
-41.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1690
eV
DOS at Fermi level
4.5101
Total magnetisation
0.6804
μB

Additional Information

Prototype ID

AB2C9_690_spg1

Decomposition

RbSe4 Li2Se Se

Computed at

2025-05-19 23:35:33

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: agm101118564).

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 agm101118564
data_agm101118564
_cell_length_a     4.87104
_cell_length_b     8.16961
_cell_length_c     9.69452
_cell_angle_alpha  64.04452
_cell_angle_beta   88.87691
_cell_angle_gamma  91.14446
_cell_volume       346.63406
_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 0.97628 0.00463 0.99964 1.00000
  Li1 Li 0.32605 0.70346 0.61212 1.00000
  Li2 Li 0.69533 0.32968 0.34373 1.00000
  Se1 Se 0.64161 0.77308 0.36432 1.00000
  Se2 Se 0.90241 0.52307 0.53184 1.00000
  Se3 Se 0.11044 0.43335 0.12127 1.00000
  Se4 Se 0.60542 0.38814 0.75147 1.00000
  Se5 Se 0.33447 0.14523 0.63024 1.00000
  Se6 Se 0.34412 0.15527 0.23972 1.00000
  Se7 Se 0.42585 0.63430 0.18197 1.00000
  Se8 Se 0.00308 0.01402 0.49855 1.00000
  Se9 Se 0.63496 0.89577 0.72514 1.00000
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