Navigation

HEAS Data Platform · Materials Science Database

LiZr2Al3

Alexandria ALEX

Alex-ID: agm033477106 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiZr2Al3
Alex-ID
agm033477106
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.43
ų
Cell a
5.2490
Å
Cell b
5.2490
Å
Cell c
5.2475
Å
α angle
61.83
°
β angle
118.17
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr2Al3
Li
1.00 · 16.7%
Zr
2.00 · 33.3%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-32.5622
eV
Raw total energy
-32.5622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.5076
Total magnetisation
1.1318
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Zr2Al3 Li

Computed at

2025-04-15 06:35:02

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: agm033477106).

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 agm033477106
data_agm033477106
_cell_length_a     5.24899
_cell_length_b     5.24899
_cell_length_c     5.24746
_cell_angle_alpha  61.83181
_cell_angle_beta   118.16819
_cell_angle_gamma  118.16674
_cell_volume       106.42664
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.62159 0.37841 0.37829 1.00000
  Zr2 Zr 0.37841 0.62159 0.62171 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
Get direct link