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Li2Al3Zn2

Alexandria ALEX

Alex-ID: agm005551242 · Space group: C2/m (#12)

Basic Information

Formula
Li2Al3Zn2
Alex-ID
agm005551242
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.72
ų
Cell a
4.7914
Å
Cell b
4.7914
Å
Cell c
7.4217
Å
α angle
72.25
°
β angle
122.18
°
γ angle
130.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al3Zn2
Li
2.00 · 28.6%
Al
3.00 · 42.9%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-18.3158
eV
Raw total energy
-18.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

LiAl19 Li2AlZn LiZn3

Computed at

2023-06-07 11:54:05.846434

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: agm005551242).

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 agm005551242
data_agm005551242
_cell_length_a     4.79138
_cell_length_b     4.79138
_cell_length_c     7.42168
_cell_angle_alpha  72.25162
_cell_angle_beta   122.18152
_cell_angle_gamma  130.33059
_cell_volume       109.72090
_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 0.15395 0.57281 0.72677 1.00000
  Li2 Li 0.84605 0.42719 0.27323 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.71172 0.85654 0.56826 1.00000
  Al3 Al 0.28828 0.14346 0.43174 1.00000
  Zn1 Zn 0.43473 0.71209 0.14682 1.00000
  Zn2 Zn 0.56527 0.28791 0.85318 1.00000
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