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Li2Zn2Cu5Ni

Alexandria ALEX

Alex-ID: agm005138768 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Zn2Cu5Ni
Alex-ID
agm005138768
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
266.92
ų
Cell a
3.8538
Å
Cell b
8.3223
Å
Cell c
8.3223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Cu5Ni
Li
4.00 · 20.0%
Zn
4.00 · 20.0%
Cu
10.00 · 50.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-64.9027
eV
Raw total energy
-64.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.6960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiZn2Ni LiCu2 Cu

Computed at

2022-07-14 22:26:14.227962

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: agm005138768).

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 agm005138768
data_agm005138768
_cell_length_a     3.85385
_cell_length_b     8.32231
_cell_length_c     8.32231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.92094
_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 0.00000 0.67085 0.17085 1.00000
  Li2 Li 0.00000 0.32915 0.82915 1.00000
  Li3 Li 0.00000 0.17085 0.32915 1.00000
  Li4 Li 0.00000 0.82915 0.67085 1.00000
  Zn1 Zn 0.00000 0.12749 0.62749 1.00000
  Zn2 Zn 0.00000 0.87251 0.37251 1.00000
  Zn3 Zn 0.00000 0.62749 0.87251 1.00000
  Zn4 Zn 0.00000 0.37251 0.12749 1.00000
  Cu1 Cu 0.50000 0.19314 0.07897 1.00000
  Cu2 Cu 0.50000 0.80686 0.92103 1.00000
  Cu3 Cu 0.50000 0.07897 0.80686 1.00000
  Cu4 Cu 0.50000 0.69314 0.42103 1.00000
  Cu5 Cu 0.50000 0.92103 0.19314 1.00000
  Cu6 Cu 0.50000 0.30686 0.57897 1.00000
  Cu7 Cu 0.50000 0.57897 0.69314 1.00000
  Cu8 Cu 0.50000 0.42103 0.30686 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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