Navigation

HEAS Data Platform · Materials Science Database

Li3AlZn3

Alexandria ALEX

Alex-ID: agm003545231 · Space group: Cmmm (#65)

Basic Information

Formula
Li3AlZn3
Alex-ID
agm003545231
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
227.03
ų
Cell a
5.2832
Å
Cell b
5.2832
Å
Cell c
8.6642
Å
α angle
90.04
°
β angle
90.04
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AlZn3
Li
6.00 · 42.9%
Al
2.00 · 14.3%
Zn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-28.1350
eV
Raw total energy
-28.1350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0929
eV
DOS at Fermi level
3.7563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

LiZn2 Li2AlZn

Computed at

2022-03-25 10:59:31.087603

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: agm003545231).

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 agm003545231
data_agm003545231
_cell_length_a     5.28317
_cell_length_b     5.28317
_cell_length_c     8.66416
_cell_angle_alpha  90.04339
_cell_angle_beta   90.04339
_cell_angle_gamma  110.15062
_cell_volume       227.03003
_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 0.50172 0.50172 0.31323 1.00000
  Li2 Li 0.17603 0.82397 0.50000 1.00000
  Li3 Li 0.82397 0.17603 0.50000 1.00000
  Li4 Li 0.23381 0.76619 0.00000 1.00000
  Li5 Li 0.76619 0.23381 0.00000 1.00000
  Li6 Li 0.49828 0.49828 0.68677 1.00000
  Al1 Al 0.71910 0.71910 0.99959 1.00000
  Al2 Al 0.28090 0.28090 0.00041 1.00000
  Zn1 Zn 0.99978 0.99978 0.23998 1.00000
  Zn2 Zn 0.99916 0.49996 0.75951 1.00000
  Zn3 Zn 0.49996 0.99916 0.75951 1.00000
  Zn4 Zn 0.00084 0.50004 0.24049 1.00000
  Zn5 Zn 0.50004 0.00084 0.24049 1.00000
  Zn6 Zn 0.00022 0.00022 0.76002 1.00000
Get direct link