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Li3Si3Rh2

Alexandria ALEX

Alex-ID: agm010029897 · Space group: Cmcm (#63)

Basic Information

Formula
Li3Si3Rh2
Alex-ID
agm010029897
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.22
ų
Cell a
5.3530
Å
Cell b
5.3530
Å
Cell c
12.6482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Si3Rh2
Li
6.00 · 37.5%
Si
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-81.7505
eV
Raw total energy
-81.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_193_spg63

Decomposition

Li3(SiRh)2 Si

Computed at

2024-03-28 16:33:53

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: agm010029897).

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 agm010029897
data_agm010029897
_cell_length_a     5.35299
_cell_length_b     5.35299
_cell_length_c     12.64820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.23512
_cell_volume       255.22170
_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 0.07754 0.92246 0.88424 1.00000
  Li2 Li 0.92246 0.07754 0.38424 1.00000
  Li3 Li 0.07754 0.92246 0.61576 1.00000
  Li4 Li 0.92246 0.07754 0.11576 1.00000
  Li5 Li 0.38372 0.61628 0.75000 1.00000
  Li6 Li 0.61628 0.38372 0.25000 1.00000
  Si1 Si 0.39333 0.60667 0.95743 1.00000
  Si2 Si 0.60667 0.39333 0.45743 1.00000
  Si3 Si 0.39333 0.60667 0.54257 1.00000
  Si4 Si 0.60667 0.39333 0.04257 1.00000
  Si5 Si 0.70583 0.29417 0.75000 1.00000
  Si6 Si 0.29417 0.70583 0.25000 1.00000
  Rh1 Rh 0.21328 0.78672 0.41781 1.00000
  Rh2 Rh 0.78672 0.21328 0.91781 1.00000
  Rh3 Rh 0.21328 0.78672 0.08219 1.00000
  Rh4 Rh 0.78672 0.21328 0.58219 1.00000
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