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Li8Zn3

Alexandria ALEX

Alex-ID: agm014760731 · Space group: C2/m (#12)

Basic Information

Formula
Li8Zn3
Alex-ID
agm014760731
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.39
ų
Cell a
7.7271
Å
Cell b
7.7271
Å
Cell c
5.6706
Å
α angle
95.53
°
β angle
84.47
°
γ angle
147.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Zn3
Li
8.00 · 72.7%
Zn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.1086
eV/atom
Corrected total energy
-20.3395
eV
Raw total energy
-20.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
3.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_333_spg12

Decomposition

Li2Zn Li

Computed at

2025-02-07 08:53:40

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: agm014760731).

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 agm014760731
data_agm014760731
_cell_length_a     7.72711
_cell_length_b     7.72711
_cell_length_c     5.67057
_cell_angle_alpha  95.53440
_cell_angle_beta   84.46560
_cell_angle_gamma  147.82484
_cell_volume       179.38633
_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 0.40502 0.59498 0.95017 1.00000
  Li2 Li 0.68423 0.31577 0.59834 1.00000
  Li3 Li 0.86011 0.13989 0.68586 1.00000
  Li4 Li 0.94990 0.05010 0.23660 1.00000
  Li5 Li 0.13989 0.86011 0.31414 1.00000
  Li6 Li 0.31577 0.68423 0.40166 1.00000
  Li7 Li 0.59498 0.40502 0.04983 1.00000
  Li8 Li 0.05010 0.94990 0.76340 1.00000
  Zn1 Zn 0.77172 0.22828 0.12454 1.00000
  Zn2 Zn 0.22828 0.77172 0.87546 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
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