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HEAS Data Platform · Materials Science Database

LiZn4Ni5

Alexandria ALEX

Alex-ID: agm061360192 · Space group: C2/m (#12)

Basic Information

Formula
LiZn4Ni5
Alex-ID
agm061360192
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.67
ų
Cell a
6.4741
Å
Cell b
6.4741
Å
Cell c
4.9856
Å
α angle
74.70
°
β angle
105.30
°
γ angle
143.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn4Ni5
Li
1.00 · 10.0%
Zn
4.00 · 40.0%
Ni
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-37.7867
eV
Raw total energy
-37.7867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_154_spg12

Decomposition

Li5Ni6 Li3Zn3Ni2 ZnNi

Computed at

2025-03-16 07:29:55

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: agm061360192).

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 agm061360192
data_agm061360192
_cell_length_a     6.47410
_cell_length_b     6.47410
_cell_length_c     4.98560
_cell_angle_alpha  74.70135
_cell_angle_beta   105.29865
_cell_angle_gamma  143.40475
_cell_volume       119.66973
_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 0.30231 0.69769 0.69592 1.00000
  Zn2 Zn 0.90073 0.09927 0.10514 1.00000
  Zn3 Zn 0.69769 0.30231 0.30408 1.00000
  Zn4 Zn 0.09927 0.90073 0.89486 1.00000
  Ni1 Ni 0.70224 0.29776 0.80117 1.00000
  Ni2 Ni 0.90221 0.09779 0.59387 1.00000
  Ni3 Ni 0.09779 0.90221 0.40613 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.29776 0.70224 0.19883 1.00000
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