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LiNiSn

Alexandria ALEX

Alex-ID: agm002219082 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
LiNiSn
Alex-ID
agm002219082
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
142.76
ų
Cell a
4.4297
Å
Cell b
4.4297
Å
Cell c
8.4009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiSn
Ni
3.00 · 33.3%
Sn
3.00 · 33.3%
Li
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-37.6927
eV
Raw total energy
-37.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2018
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_34_spg187

Decomposition

Li3(NiSn)2 Li2NiSn2 Ni6Sn5

Computed at

2023-03-29 04:41:56.965058

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: agm002219082).

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 agm002219082
data_agm002219082
_cell_length_a     4.42966
_cell_length_b     4.42966
_cell_length_c     8.40087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.75662
_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
  Ni1 Ni 0.00000 0.00000 0.34839 1.00000
  Ni2 Ni 0.00000 0.00000 0.65161 1.00000
  Ni3 Ni 0.33333 0.66667 0.00000 1.00000
  Sn1 Sn 0.33333 0.66667 0.68559 1.00000
  Sn2 Sn 0.33333 0.66667 0.31441 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66667 0.33333 0.83558 1.00000
  Li2 Li 0.66667 0.33333 0.50000 1.00000
  Li3 Li 0.66667 0.33333 0.16442 1.00000
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