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Rb(LiSi)2

Alexandria ALEX

Alex-ID: agm002989412 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb(LiSi)2
Alex-ID
agm002989412
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
211.03
ų
Cell a
8.2142
Å
Cell b
8.2142
Å
Cell c
3.1276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(LiSi)2
Si
4.00 · 40.0%
Rb
2.00 · 20.0%
Li
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.0984
eV/atom
Corrected total energy
-30.2986
eV
Raw total energy
-30.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
4.2777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

Li12Si7 Li7Si3 RbSi

Computed at

2023-03-26 03:35:54.235227

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: agm002989412).

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 agm002989412
data_agm002989412
_cell_length_a     8.21419
_cell_length_b     8.21419
_cell_length_c     3.12764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.03118
_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
  Si1 Si 0.10176 0.60176 0.50000 1.00000
  Si2 Si 0.60176 0.89824 0.50000 1.00000
  Si3 Si 0.89824 0.39824 0.50000 1.00000
  Si4 Si 0.39824 0.10176 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.33459 0.83459 0.00000 1.00000
  Li2 Li 0.83459 0.66541 0.00000 1.00000
  Li3 Li 0.66541 0.16541 0.00000 1.00000
  Li4 Li 0.16541 0.33459 0.00000 1.00000
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