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LiZnNi4

Alexandria ALEX

Alex-ID: agm013277653 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiZnNi4
Alex-ID
agm013277653
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
68.16
ų
Cell a
5.6732
Å
Cell b
5.6732
Å
Cell c
3.5546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnNi4
Li
1.00 · 16.7%
Zn
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.0838
eV/atom
Corrected total energy
-26.8303
eV
Raw total energy
-26.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.7874
Total magnetisation
1.0838
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Li5Ni6 LiNi7 ZnNi

Computed at

2025-04-15 01:41:13

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: agm013277653).

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 agm013277653
data_agm013277653
_cell_length_a     5.67321
_cell_length_b     5.67321
_cell_length_c     3.55458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.43107
_cell_volume       68.16146
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.67149 0.32851 0.50000 1.00000
  Ni2 Ni 0.32851 0.67149 0.50000 1.00000
  Ni3 Ni 0.17131 0.82869 0.00000 1.00000
  Ni4 Ni 0.82869 0.17131 0.00000 1.00000
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