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LiZn6Ni5

Alexandria ALEX

Alex-ID: agm063894734 · Space group: Immm (#71)

Basic Information

Formula
LiZn6Ni5
Alex-ID
agm063894734
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.38
ų
Cell a
7.1619
Å
Cell b
7.1619
Å
Cell c
7.1619
Å
α angle
146.24
°
β angle
133.27
°
γ angle
58.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn6Ni5
Li
1.00 · 8.3%
Zn
6.00 · 50.0%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-41.3462
eV
Raw total energy
-41.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

LiZn4Ni3 ZnNi

Computed at

2024-12-05 10:40:19

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: agm063894734).

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 agm063894734
data_agm063894734
_cell_length_a     7.16189
_cell_length_b     7.16189
_cell_length_c     7.16189
_cell_angle_alpha  146.23521
_cell_angle_beta   133.27128
_cell_angle_gamma  58.88352
_cell_volume       147.37587
_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 0.92125 0.66948 0.25178 1.00000
  Zn2 Zn 0.41770 0.66948 0.74822 1.00000
  Zn3 Zn 0.75354 0.00000 0.75354 1.00000
  Zn4 Zn 0.24646 0.00000 0.24646 1.00000
  Zn5 Zn 0.58230 0.33052 0.25178 1.00000
  Zn6 Zn 0.07875 0.33052 0.74822 1.00000
  Ni1 Ni 0.33596 0.83596 0.50000 1.00000
  Ni2 Ni 0.16439 0.16439 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.83561 0.83561 0.00000 1.00000
  Ni5 Ni 0.66404 0.16404 0.50000 1.00000
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