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Li(SiNi2)2

Alexandria ALEX

Alex-ID: agm024962436 · Space group: R-3m (#166)

Basic Information

Formula
Li(SiNi2)2
Alex-ID
agm024962436
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.93
ų
Cell a
6.2634
Å
Cell b
6.2634
Å
Cell c
6.2634
Å
α angle
36.00
°
β angle
36.00
°
γ angle
36.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SiNi2)2
Li
1.00 · 14.3%
Si
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.4629
eV/atom
Corrected total energy
-39.1355
eV
Raw total energy
-39.1355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_456_spg12

Decomposition

LiSiNi2 SiNi2

Computed at

2025-04-18 12:23:30

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: agm024962436).

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 agm024962436
data_agm024962436
_cell_length_a     6.26339
_cell_length_b     6.26339
_cell_length_c     6.26339
_cell_angle_alpha  35.99994
_cell_angle_beta   35.99994
_cell_angle_gamma  35.99994
_cell_volume       75.92917
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.42261 0.42261 0.42261 1.00000
  Si2 Si 0.57739 0.57739 0.57739 1.00000
  Ni1 Ni 0.86520 0.86520 0.86520 1.00000
  Ni2 Ni 0.13480 0.13480 0.13480 1.00000
  Ni3 Ni 0.28406 0.28406 0.28406 1.00000
  Ni4 Ni 0.71594 0.71594 0.71594 1.00000
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