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Li2SiRh2

Alexandria ALEX

Alex-ID: agm005407956 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2SiRh2
Alex-ID
agm005407956
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
63.62
ų
Cell a
7.3841
Å
Cell b
7.3841
Å
Cell c
7.3841
Å
α angle
156.57
°
β angle
156.57
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiRh2
Li
2.00 · 40.0%
Si
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4425
eV/atom
Formation energy
-0.2285
eV/atom
Corrected total energy
-25.0958
eV
Raw total energy
-25.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
1.5304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

LiSiRh2 Li

Computed at

2023-03-17 16:46:09.250079

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: agm005407956).

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 agm005407956
data_agm005407956
_cell_length_a     7.38412
_cell_length_b     7.38412
_cell_length_c     7.38412
_cell_angle_alpha  156.56569
_cell_angle_beta   156.56569
_cell_angle_gamma  33.38069
_cell_volume       63.62075
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59775 0.59775 0.00000 1.00000
  Rh2 Rh 0.40225 0.40225 0.00000 1.00000
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