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Li4LaAl4

Alexandria ALEX

Alex-ID: agm003593995 · Space group: I4/m (#87)

Basic Information

Formula
Li4LaAl4
Alex-ID
agm003593995
Elements
3
Sites
18
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
362.10
ų
Cell a
4.6092
Å
Cell b
8.8633
Å
Cell c
8.8633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4LaAl4
Li
8.00 · 44.4%
La
2.00 · 11.1%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-0.0735
eV/atom
Corrected total energy
-56.4533
eV
Raw total energy
-56.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7452
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_104_spg87

Decomposition

Li2La3Al7 Li2Al

Computed at

2022-04-04 21:51:58.073676

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: agm003593995).

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 agm003593995
data_agm003593995
_cell_length_a     4.60923
_cell_length_b     8.86334
_cell_length_c     8.86334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.09533
_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 0.50034 0.85260 0.24370 1.00000
  Li2 Li 0.50034 0.14740 0.75630 1.00000
  Li3 Li 0.00034 0.74370 0.64740 1.00000
  Li4 Li 0.99966 0.35260 0.74370 1.00000
  Li5 Li 0.99966 0.64740 0.25630 1.00000
  Li6 Li 0.49966 0.24370 0.14740 1.00000
  Li7 Li 0.49966 0.75630 0.85260 1.00000
  Li8 Li 0.00034 0.25630 0.35260 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.49957 0.42131 0.87612 1.00000
  Al2 Al 0.99957 0.62388 0.92131 1.00000
  Al3 Al 0.49957 0.57869 0.12388 1.00000
  Al4 Al 0.00043 0.07869 0.62388 1.00000
  Al5 Al 0.50043 0.87612 0.57869 1.00000
  Al6 Al 0.00043 0.92131 0.37612 1.00000
  Al7 Al 0.99957 0.37612 0.07869 1.00000
  Al8 Al 0.50043 0.12388 0.42131 1.00000
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