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LiZnNi4

Alexandria ALEX

Alex-ID: agm005752596 · Space group: Fddd (#70)

Basic Information

Formula
LiZnNi4
Alex-ID
agm005752596
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
136.20
ų
Cell a
4.3883
Å
Cell b
8.3669
Å
Cell c
8.3669
Å
α angle
128.95
°
β angle
110.74
°
γ angle
110.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnNi4
Li
2.00 · 16.7%
Zn
2.00 · 16.7%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-53.3290
eV
Raw total energy
-53.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
17.7186
Total magnetisation
2.5050
μB

Additional Information

Prototype ID

ABC4_1220_spg43

Decomposition

Li5Ni6 LiNi7 ZnNi

Computed at

2023-08-05 03:07:35.126974

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: agm005752596).

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 agm005752596
data_agm005752596
_cell_length_a     4.38833
_cell_length_b     8.36690
_cell_length_c     8.36690
_cell_angle_alpha  128.94712
_cell_angle_beta   110.73523
_cell_angle_gamma  110.73523
_cell_volume       136.20071
_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 0.49996 0.50000 0.74994 1.00000
  Li2 Li 0.99996 0.74994 0.50000 1.00000
  Zn1 Zn 0.49997 0.99997 0.25000 1.00000
  Zn2 Zn 0.99997 0.25000 0.99997 1.00000
  Ni1 Ni 0.49953 0.16466 0.08497 1.00000
  Ni2 Ni 0.49951 0.66529 0.58436 1.00000
  Ni3 Ni 0.00051 0.91559 0.33483 1.00000
  Ni4 Ni 0.00052 0.41507 0.83531 1.00000
  Ni5 Ni 0.99951 0.58436 0.66529 1.00000
  Ni6 Ni 0.99953 0.08497 0.16466 1.00000
  Ni7 Ni 0.50051 0.33483 0.91559 1.00000
  Ni8 Ni 0.50052 0.83531 0.41507 1.00000
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