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Li13Zn2

Alexandria ALEX

Alex-ID: agm005529337 · Space group: R-3m (#166)

Basic Information

Formula
Li13Zn2
Alex-ID
agm005529337
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.91
ų
Cell a
7.7018
Å
Cell b
7.7018
Å
Cell c
8.0856
Å
α angle
61.56
°
β angle
61.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li13Zn2
Li
13.00 · 86.7%
Zn
2.00 · 13.3%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
0.1828
eV/atom
Corrected total energy
-24.6935
eV
Raw total energy
-24.6935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6324
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Li2Zn Li

Computed at

2023-05-29 23:11:00.493964

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: agm005529337).

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 agm005529337
data_agm005529337
_cell_length_a     7.70177
_cell_length_b     7.70177
_cell_length_c     8.08560
_cell_angle_alpha  61.55827
_cell_angle_beta   61.55828
_cell_angle_gamma  60.00000
_cell_volume       346.90864
_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 0.50000 0.50000 1.00000
  Li2 Li 0.13779 0.51677 0.82866 1.00000
  Li3 Li 0.51677 0.51677 0.82866 1.00000
  Li4 Li 0.51677 0.13779 0.82866 1.00000
  Li5 Li 0.48323 0.86221 0.17134 1.00000
  Li6 Li 0.86221 0.48323 0.17133 1.00000
  Li7 Li 0.48323 0.48323 0.17134 1.00000
  Li8 Li 0.10408 0.73537 0.42519 1.00000
  Li9 Li 0.73537 0.73537 0.42519 1.00000
  Li10 Li 0.73537 0.10408 0.42519 1.00000
  Li11 Li 0.26463 0.89592 0.57481 1.00000
  Li12 Li 0.89592 0.26463 0.57481 1.00000
  Li13 Li 0.26463 0.26463 0.57481 1.00000
  Zn1 Zn 0.74230 0.74230 0.77309 1.00000
  Zn2 Zn 0.25770 0.25770 0.22691 1.00000
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