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LiReSi2

Alexandria ALEX

Alex-ID: agm005688982 · Space group: P2/c (#13)

Basic Information

Formula
LiReSi2
Alex-ID
agm005688982
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
221.41
ų
Cell a
5.0699
Å
Cell b
4.6096
Å
Cell c
9.7962
Å
α angle
90.00
°
β angle
104.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiReSi2
Li
4.00 · 25.0%
Re
4.00 · 25.0%
Si
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-102.4003
eV
Raw total energy
-102.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
5.9548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Li13Si4 Re2Si Re4Si7

Computed at

2023-07-12 05:55:22.197182

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: agm005688982).

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 agm005688982
data_agm005688982
_cell_length_a     5.06986
_cell_length_b     4.60959
_cell_length_c     9.79620
_cell_angle_alpha  90.00012
_cell_angle_beta   104.73494
_cell_angle_gamma  90.00031
_cell_volume       221.40772
_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 0.84887 0.68680 0.64246 1.00000
  Li2 Li 0.15113 0.31320 0.35754 1.00000
  Li3 Li 0.65113 0.68680 0.85754 1.00000
  Li4 Li 0.34887 0.31320 0.14246 1.00000
  Re1 Re 0.44692 0.83478 0.36373 1.00000
  Re2 Re 0.55308 0.16522 0.63627 1.00000
  Re3 Re 0.05308 0.83477 0.13627 1.00000
  Re4 Re 0.94692 0.16523 0.86373 1.00000
  Si1 Si 0.82735 0.32970 0.08704 1.00000
  Si2 Si 0.17265 0.67030 0.91296 1.00000
  Si3 Si 0.67265 0.32971 0.41296 1.00000
  Si4 Si 0.32735 0.67029 0.58704 1.00000
  Si5 Si 0.43593 0.20280 0.87300 1.00000
  Si6 Si 0.56407 0.79720 0.12700 1.00000
  Si7 Si 0.06406 0.20280 0.62699 1.00000
  Si8 Si 0.93594 0.79720 0.37301 1.00000
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