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Li2(NiSn)5

Alexandria ALEX

Alex-ID: agm003373744 · Space group: C2/m (#12)

Basic Information

Formula
Li2(NiSn)5
Alex-ID
agm003373744
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.35
ų
Cell a
4.1916
Å
Cell b
6.4193
Å
Cell c
8.5211
Å
α angle
105.96
°
β angle
90.00
°
γ angle
109.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(NiSn)5
Li
2.00 · 16.7%
Ni
5.00 · 41.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-54.2613
eV
Raw total energy
-54.2613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
6.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_29_spg12

Decomposition

Li3(NiSn)2 Li2NiSn2 Ni6Sn5

Computed at

2022-02-08 20:34:56.678284

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: agm003373744).

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 agm003373744
data_agm003373744
_cell_length_a     4.19163
_cell_length_b     6.41929
_cell_length_c     8.52115
_cell_angle_alpha  105.95756
_cell_angle_beta   90.00000
_cell_angle_gamma  109.05567
_cell_volume       207.34667
_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 0.11206 0.22411 0.76073 1.00000
  Li2 Li 0.88794 0.77589 0.23927 1.00000
  Ni1 Ni 0.09545 0.19090 0.42932 1.00000
  Ni2 Ni 0.79443 0.58886 0.82642 1.00000
  Ni3 Ni 0.20557 0.41114 0.17358 1.00000
  Ni4 Ni 0.90455 0.80910 0.57068 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.62859 0.25717 0.97285 1.00000
  Sn3 Sn 0.69893 0.39786 0.35092 1.00000
  Sn4 Sn 0.30107 0.60214 0.64908 1.00000
  Sn5 Sn 0.37141 0.74283 0.02715 1.00000
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