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Li3Zn3Ni5

Alexandria ALEX

Alex-ID: agm005683655 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Zn3Ni5
Alex-ID
agm005683655
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
188.58
ų
Cell a
4.1991
Å
Cell b
7.2012
Å
Cell c
7.2012
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn3Ni5
Li
3.00 · 27.3%
Zn
3.00 · 27.3%
Ni
5.00 · 45.5%

Energy & Stability

Energy above hull
0.5102
eV/atom
Formation energy
0.3481
eV/atom
Corrected total energy
-34.6661
eV
Raw total energy
-34.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Li3Zn3Ni2 Li5Ni6 ZnNi

Computed at

2023-06-23 00:50:59.324959

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: agm005683655).

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 agm005683655
data_agm005683655
_cell_length_a     4.19908
_cell_length_b     7.20120
_cell_length_c     7.20122
_cell_angle_alpha  120.00004
_cell_angle_beta   89.99564
_cell_angle_gamma  90.00070
_cell_volume       188.58003
_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 0.75511 1.00000 1.00000
  Li2 Li 0.50001 0.24489 0.24489 1.00000
  Li3 Li 0.49999 1.00000 0.75511 1.00000
  Zn1 Zn 0.00000 0.51859 0.00000 1.00000
  Zn2 Zn 1.00000 1.00000 0.51859 1.00000
  Zn3 Zn 0.00000 0.48141 0.48141 1.00000
  Ni1 Ni 0.50000 0.66667 0.33333 1.00000
  Ni2 Ni 0.50000 0.33333 0.66667 1.00000
  Ni3 Ni 0.50000 0.38406 1.00000 1.00000
  Ni4 Ni 0.49999 0.61594 0.61594 1.00000
  Ni5 Ni 0.50002 1.00000 0.38406 1.00000
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