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Li4Zn5Ni2

Alexandria ALEX

Alex-ID: agm030841263 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Zn5Ni2
Alex-ID
agm030841263
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
307.66
ų
Cell a
2.6836
Å
Cell b
6.9026
Å
Cell c
16.6088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn5Ni2
Li
8.00 · 36.4%
Zn
10.00 · 45.5%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.1983
eV/atom
Corrected total energy
-55.5913
eV
Raw total energy
-55.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4428
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

LiZn LiZn2Ni Li3Zn3Ni2

Computed at

2025-01-22 18:57:47

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: agm030841263).

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 agm030841263
data_agm030841263
_cell_length_a     2.68360
_cell_length_b     6.90257
_cell_length_c     16.60884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.65750
_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 0.80238 0.57368 1.00000
  Li2 Li 0.50000 0.19762 0.42632 1.00000
  Li3 Li 0.50000 0.30238 0.92632 1.00000
  Li4 Li 0.50000 0.69762 0.07368 1.00000
  Li5 Li 0.50000 0.93611 0.84703 1.00000
  Li6 Li 0.50000 0.06389 0.15297 1.00000
  Li7 Li 0.50000 0.43611 0.65297 1.00000
  Li8 Li 0.50000 0.56389 0.34703 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.73654 0.21930 1.00000
  Zn4 Zn 0.00000 0.26346 0.78070 1.00000
  Zn5 Zn 0.00000 0.23654 0.28069 1.00000
  Zn6 Zn 0.00000 0.76346 0.71930 1.00000
  Zn7 Zn 0.00000 0.85530 0.43308 1.00000
  Zn8 Zn 0.00000 0.14470 0.56692 1.00000
  Zn9 Zn 0.00000 0.35530 0.06692 1.00000
  Zn10 Zn 0.00000 0.64470 0.93308 1.00000
  Ni1 Ni 0.50000 0.94226 0.31064 1.00000
  Ni2 Ni 0.50000 0.05774 0.68936 1.00000
  Ni3 Ni 0.50000 0.44226 0.18936 1.00000
  Ni4 Ni 0.50000 0.55774 0.81064 1.00000
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