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Li2Si3Rh2

Alexandria ALEX

Alex-ID: agm005556757 · Space group: C2/m (#12)

Basic Information

Formula
Li2Si3Rh2
Alex-ID
agm005556757
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.11
ų
Cell a
3.8033
Å
Cell b
4.6263
Å
Cell c
6.0759
Å
α angle
94.41
°
β angle
90.00
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si3Rh2
Li
2.00 · 28.6%
Si
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-37.9527
eV
Raw total energy
-37.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2032
eV
DOS at Fermi level
2.4298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Li3(SiRh)2 Li(SiRh)2 Si

Computed at

2023-06-09 07:33:59.727307

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: agm005556757).

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 agm005556757
data_agm005556757
_cell_length_a     3.80326
_cell_length_b     4.62629
_cell_length_c     6.07587
_cell_angle_alpha  94.41347
_cell_angle_beta   89.99999
_cell_angle_gamma  114.27075
_cell_volume       97.10802
_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 0.86094 0.72188 0.56474 1.00000
  Li2 Li 0.13906 0.27812 0.43526 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.72119 0.44237 0.16921 1.00000
  Si3 Si 0.27881 0.55763 0.83079 1.00000
  Rh1 Rh 0.57649 0.15298 0.79427 1.00000
  Rh2 Rh 0.42351 0.84702 0.20573 1.00000
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