Navigation

HEAS Data Platform · Materials Science Database

LiY4AlZn2

Alexandria ALEX

Alex-ID: agm004792570 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiY4AlZn2
Alex-ID
agm004792570
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.09
ų
Cell a
5.1026
Å
Cell b
5.1026
Å
Cell c
8.8883
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY4AlZn2
Li
1.00 · 12.5%
Y
4.00 · 50.0%
Al
1.00 · 12.5%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.2737
eV/atom
Corrected total energy
-36.2575
eV
Raw total energy
-36.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.9515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y2Zn LiY4Al2Zn YZn Li

Computed at

2022-07-16 21:59:34.202273

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: agm004792570).

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 agm004792570
data_agm004792570
_cell_length_a     5.10264
_cell_length_b     5.10264
_cell_length_c     8.88832
_cell_angle_alpha  73.31906
_cell_angle_beta   73.31906
_cell_angle_gamma  60.00000
_cell_volume       189.09063
_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
  Y1 Y 0.37695 0.37695 0.86916 1.00000
  Y2 Y 0.87323 0.87323 0.38030 1.00000
  Y3 Y 0.12677 0.12677 0.61970 1.00000
  Y4 Y 0.62305 0.62305 0.13084 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.74698 0.74698 0.75906 1.00000
  Zn2 Zn 0.25302 0.25302 0.24094 1.00000
Get direct link