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Li2SiBiRh4

Alexandria ALEX

Alex-ID: agm045135328 · Space group: R-3m (#166)

Basic Information

Formula
Li2SiBiRh4
Alex-ID
agm045135328
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.35
ų
Cell a
7.4966
Å
Cell b
7.4966
Å
Cell c
7.4966
Å
α angle
33.19
°
β angle
33.19
°
γ angle
33.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiBiRh4
Li
2.00 · 25.0%
Si
1.00 · 12.5%
Bi
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5310
eV/atom
Corrected total energy
-46.7856
eV
Raw total energy
-46.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

LiBiRh2 LiSiRh2

Computed at

2025-01-02 15:49:51

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: agm045135328).

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 agm045135328
data_agm045135328
_cell_length_a     7.49655
_cell_length_b     7.49655
_cell_length_c     7.49655
_cell_angle_alpha  33.18510
_cell_angle_beta   33.18510
_cell_angle_gamma  33.18510
_cell_volume       112.35354
_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
  Li1 Li 0.24769 0.24769 0.24769 1.00000
  Li2 Li 0.75231 0.75231 0.75231 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.61604 0.61604 0.61604 1.00000
  Rh2 Rh 0.13046 0.13046 0.13046 1.00000
  Rh3 Rh 0.86954 0.86954 0.86954 1.00000
  Rh4 Rh 0.38396 0.38396 0.38396 1.00000
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