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Li8NdAl4

Alexandria ALEX

Alex-ID: agm003672353 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8NdAl4
Alex-ID
agm003672353
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.21
ų
Cell a
5.4944
Å
Cell b
7.1727
Å
Cell c
7.1727
Å
α angle
81.56
°
β angle
67.48
°
γ angle
67.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8NdAl4
Li
8.00 · 61.5%
Nd
1.00 · 7.7%
Al
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-36.8506
eV
Raw total energy
-36.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li2Al NdAl2 Li

Computed at

2022-04-20 21:59:17.312215

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: agm003672353).

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 agm003672353
data_agm003672353
_cell_length_a     5.49445
_cell_length_b     7.17274
_cell_length_c     7.17274
_cell_angle_alpha  81.56451
_cell_angle_beta   67.47981
_cell_angle_gamma  67.47981
_cell_volume       241.21145
_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 1.00000 0.34738 0.65262 1.00000
  Li2 Li 0.00000 0.65262 0.34738 1.00000
  Li3 Li 0.34738 0.65262 0.65262 1.00000
  Li4 Li 0.65262 0.34738 0.34738 1.00000
  Li5 Li 0.50000 0.78041 0.21959 1.00000
  Li6 Li 0.50000 0.21959 0.78041 1.00000
  Li7 Li 0.28041 0.21959 0.21959 1.00000
  Li8 Li 0.71959 0.78041 0.78041 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.00000 1.00000
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