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Li3(SiNi)4

Alexandria ALEX

Alex-ID: agm003382005 · Space group: I-43m (#217)

Basic Information

Formula
Li3(SiNi)4
Alex-ID
agm003382005
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
164.61
ų
Cell a
5.9799
Å
Cell b
5.9799
Å
Cell c
5.9799
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(SiNi)4
Li
3.00 · 27.3%
Si
4.00 · 36.4%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-54.8565
eV
Raw total energy
-54.8565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Li3(SiNi)2 SiNi

Computed at

2022-02-09 03:54:13.006246

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: agm003382005).

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 agm003382005
data_agm003382005
_cell_length_a     5.97994
_cell_length_b     5.97994
_cell_length_c     5.97994
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       164.61480
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.62122 0.00000 1.00000
  Si2 Si 0.62122 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.62122 1.00000
  Si4 Si 0.37878 0.37878 0.37878 1.00000
  Ni1 Ni 1.00000 0.26220 0.00000 1.00000
  Ni2 Ni 1.00000 0.00000 0.26220 1.00000
  Ni3 Ni 0.26220 1.00000 1.00000 1.00000
  Ni4 Ni 0.73780 0.73780 0.73780 1.00000
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