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Li5Zn

Alexandria ALEX

Alex-ID: agm002157151 · Space group: C2/m (#12)

Basic Information

Formula
Li5Zn
Alex-ID
agm002157151
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.07
ų
Cell a
2.8791
Å
Cell b
6.4286
Å
Cell c
6.0674
Å
α angle
103.83
°
β angle
89.73
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Zn
Zn
1.00 · 16.7%
Li
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-11.2026
eV
Raw total energy
-11.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Li2Zn Li

Computed at

2018-05-24 14:02:21

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: agm002157151).

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 agm002157151
data_agm002157151
_cell_length_a     2.87908
_cell_length_b     6.42865
_cell_length_c     6.06735
_cell_angle_alpha  103.82881
_cell_angle_beta   89.72737
_cell_angle_gamma  103.07584
_cell_volume       106.07117
_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
  Zn1 Zn 0.63826 0.27790 0.77819 1.00000
  Li1 Li 0.98202 0.96391 0.93371 1.00000
  Li2 Li 0.30168 0.60451 0.09558 1.00000
  Li3 Li 0.63908 0.27777 0.27763 1.00000
  Li4 Li 0.97575 0.95123 0.45993 1.00000
  Li5 Li 0.29659 0.59145 0.62163 1.00000
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