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Li2Ti(SiNi)2

Alexandria ALEX

Alex-ID: agm024521877 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ti(SiNi)2
Alex-ID
agm024521877
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.24
ų
Cell a
7.2290
Å
Cell b
7.2290
Å
Cell c
7.2290
Å
α angle
32.55
°
β angle
32.55
°
γ angle
32.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti(SiNi)2
Li
2.00 · 28.6%
Ti
1.00 · 14.3%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-37.6882
eV
Raw total energy
-37.6882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Li3(SiNi)2 Li17Si4 TiSiNi LiSiNi2

Computed at

2025-05-05 06:40:30

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: agm024521877).

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 agm024521877
data_agm024521877
_cell_length_a     7.22902
_cell_length_b     7.22902
_cell_length_c     7.22902
_cell_angle_alpha  32.54807
_cell_angle_beta   32.54807
_cell_angle_gamma  32.54807
_cell_volume       97.24037
_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 0.86629 0.86629 0.86629 1.00000
  Li2 Li 0.13371 0.13371 0.13371 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.26925 0.26925 0.26925 1.00000
  Si2 Si 0.73075 0.73075 0.73075 1.00000
  Ni1 Ni 0.39272 0.39272 0.39272 1.00000
  Ni2 Ni 0.60728 0.60728 0.60728 1.00000
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