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Li2ZnNi3

Alexandria ALEX

Alex-ID: agm005696327 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2ZnNi3
Alex-ID
agm005696327
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.89
ų
Cell a
4.7777
Å
Cell b
4.7777
Å
Cell c
4.8516
Å
α angle
89.99
°
β angle
119.54
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnNi3
Li
2.00 · 33.3%
Zn
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-23.0515
eV
Raw total energy
-23.0515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.0622
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Li5Ni6 Li3Zn3Ni2 ZnNi

Computed at

2023-08-22 07:38:39.031819

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: agm005696327).

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 agm005696327
data_agm005696327
_cell_length_a     4.77768
_cell_length_b     4.77768
_cell_length_c     4.85158
_cell_angle_alpha  89.98797
_cell_angle_beta   119.53942
_cell_angle_gamma  119.97121
_cell_volume       78.88987
_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 0.75945 0.37984 0.13929 1.00000
  Li2 Li 0.24055 0.62016 0.86071 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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