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Li(SiRh)2

Alexandria ALEX

Alex-ID: agm002929162 · Space group: I4/mmm (#139)

Basic Information

Formula
Li(SiRh)2
Alex-ID
agm002929162
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.03
ų
Cell a
3.6716
Å
Cell b
3.6716
Å
Cell c
6.2091
Å
α angle
72.80
°
β angle
72.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SiRh)2
Si
2.00 · 40.0%
Rh
2.00 · 40.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.5638
eV/atom
Corrected total energy
-30.2819
eV
Raw total energy
-30.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Li(SiRh)2

Computed at

2017-01-13 01:32:10

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: agm002929162).

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 agm002929162
data_agm002929162
_cell_length_a     3.67156
_cell_length_b     3.67156
_cell_length_c     6.20915
_cell_angle_alpha  72.80302
_cell_angle_beta   72.80302
_cell_angle_gamma  90.00000
_cell_volume       76.03373
_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 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.38316 0.38316 0.23369 1.00000
  Rh2 Rh 0.61684 0.61684 0.76631 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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