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Li3(Si2Ni)2

Alexandria ALEX

Alex-ID: agm005659084 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Si2Ni)2
Alex-ID
agm005659084
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.59
ų
Cell a
3.8398
Å
Cell b
5.3409
Å
Cell c
7.3007
Å
α angle
104.50
°
β angle
90.00
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Si2Ni)2
Li
3.00 · 33.3%
Si
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.3048
eV/atom
Corrected total energy
-41.7444
eV
Raw total energy
-41.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_34_spg12

Decomposition

Li3Si2Ni LiSi2Ni

Computed at

2023-06-27 09:30:09.927618

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: agm005659084).

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 agm005659084
data_agm005659084
_cell_length_a     3.83983
_cell_length_b     5.34095
_cell_length_c     7.30075
_cell_angle_alpha  104.50001
_cell_angle_beta   90.00000
_cell_angle_gamma  111.06770
_cell_volume       134.59444
_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 0.60897 0.21793 0.69595 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.39103 0.78207 0.30405 1.00000
  Si1 Si 0.72983 0.45965 0.08364 1.00000
  Si2 Si 0.27017 0.54035 0.91636 1.00000
  Si3 Si 0.90731 0.81461 0.57723 1.00000
  Si4 Si 0.09269 0.18539 0.42277 1.00000
  Ni1 Ni 0.69071 0.38142 0.37120 1.00000
  Ni2 Ni 0.30929 0.61858 0.62880 1.00000
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