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Li5(AlZn6)2

Alexandria ALEX

Alex-ID: agm005685215 · Space group: C2/m (#12)

Basic Information

Formula
Li5(AlZn6)2
Alex-ID
agm005685215
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.16
ų
Cell a
6.4367
Å
Cell b
6.8364
Å
Cell c
7.5498
Å
α angle
63.08
°
β angle
88.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(AlZn6)2
Li
5.00 · 26.3%
Al
2.00 · 10.5%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0926
eV/atom
Corrected total energy
-34.1589
eV
Raw total energy
-34.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

LiAl19 Li2AlZn LiZn3

Computed at

2023-06-25 22:30:20.235223

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: agm005685215).

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 agm005685215
data_agm005685215
_cell_length_a     6.43674
_cell_length_b     6.83645
_cell_length_c     7.54977
_cell_angle_alpha  63.07917
_cell_angle_beta   88.93174
_cell_angle_gamma  90.00000
_cell_volume       296.15656
_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 0.57435 0.75605 0.48790 1.00000
  Li2 Li 0.01401 0.68766 0.62467 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.98599 0.31234 0.37533 1.00000
  Li5 Li 0.42565 0.24395 0.51210 1.00000
  Al1 Al 0.00000 0.70954 0.00000 1.00000
  Al2 Al 1.00000 0.29046 1.00000 1.00000
  Zn1 Zn 0.09509 0.12011 0.75978 1.00000
  Zn2 Zn 0.74681 0.35519 0.66606 1.00000
  Zn3 Zn 0.74681 0.97875 0.66606 1.00000
  Zn4 Zn 0.34686 0.42453 0.74987 1.00000
  Zn5 Zn 0.34686 0.82561 0.74987 1.00000
  Zn6 Zn 0.67378 0.55609 0.88782 1.00000
  Zn7 Zn 0.32622 0.44391 0.11218 1.00000
  Zn8 Zn 0.65314 0.57547 0.25013 1.00000
  Zn9 Zn 0.65314 0.17439 0.25013 1.00000
  Zn10 Zn 0.25319 0.64481 0.33394 1.00000
  Zn11 Zn 0.25319 0.02125 0.33394 1.00000
  Zn12 Zn 0.90491 0.87989 0.24022 1.00000
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