Navigation

HEAS Data Platform · Materials Science Database

Li3Zn5

Alexandria ALEX

Alex-ID: agm010058686 · Space group: R3m (#160)

Basic Information

Formula
Li3Zn5
Alex-ID
agm010058686
Elements
2
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
115.71
ų
Cell a
7.5304
Å
Cell b
7.5304
Å
Cell c
7.5304
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn5
Li
3.00 · 37.5%
Zn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-13.6359
eV
Raw total energy
-13.6359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1638_spg160

Decomposition

LiZn2 Li3Zn4

Computed at

2024-03-06 14:30:44.610479

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: agm010058686).

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 agm010058686
data_agm010058686
_cell_length_a     7.53043
_cell_length_b     7.53043
_cell_length_c     7.53043
_cell_angle_alpha  33.47614
_cell_angle_beta   33.47614
_cell_angle_gamma  33.47614
_cell_volume       115.71173
_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 0.24973 0.24973 0.24973 1.00000
  Li2 Li 0.75027 0.75027 0.75027 1.00000
  Li3 Li 0.62499 0.62499 0.62499 1.00000
  Zn1 Zn 0.00147 0.00147 0.00147 1.00000
  Zn2 Zn 0.49863 0.49863 0.49863 1.00000
  Zn3 Zn 0.12518 0.12518 0.12518 1.00000
  Zn4 Zn 0.87694 0.87694 0.87694 1.00000
  Zn5 Zn 0.37279 0.37279 0.37279 1.00000
Get direct link