Navigation

HEAS Data Platform · Materials Science Database

Li2Nd(AlZn)2

Alexandria ALEX

Alex-ID: agm024232893 · Space group: R-3m (#166)

Basic Information

Formula
Li2Nd(AlZn)2
Alex-ID
agm024232893
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.75
ų
Cell a
7.8011
Å
Cell b
7.8011
Å
Cell c
7.8011
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nd(AlZn)2
Li
2.00 · 28.6%
Nd
1.00 · 14.3%
Al
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-20.6529
eV
Raw total energy
-20.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

LiZn NdAl2

Computed at

2025-05-19 09:26:20

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: agm024232893).

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 agm024232893
data_agm024232893
_cell_length_a     7.80114
_cell_length_b     7.80114
_cell_length_c     7.80114
_cell_angle_alpha  33.49067
_cell_angle_beta   33.49067
_cell_angle_gamma  33.49067
_cell_volume       128.74650
_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 0.14462 0.14462 0.14462 1.00000
  Li2 Li 0.85538 0.85538 0.85538 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.57042 0.57042 0.57042 1.00000
  Al2 Al 0.42958 0.42958 0.42958 1.00000
  Zn1 Zn 0.73998 0.73998 0.73998 1.00000
  Zn2 Zn 0.26002 0.26002 0.26002 1.00000
Get direct link