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Li3La3Al8

Alexandria ALEX

Alex-ID: agm005684400 · Space group: Immm (#71)

Basic Information

Formula
Li3La3Al8
Alex-ID
agm005684400
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.88
ų
Cell a
4.5440
Å
Cell b
8.7021
Å
Cell c
8.7021
Å
α angle
69.10
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3La3Al8
Li
3.00 · 21.4%
La
3.00 · 21.4%
Al
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-55.4051
eV
Raw total energy
-55.4051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
5.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li3Al2 LaAl2

Computed at

2023-06-29 10:03:16.929729

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: agm005684400).

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 agm005684400
data_agm005684400
_cell_length_a     4.54402
_cell_length_b     8.70210
_cell_length_c     8.70210
_cell_angle_alpha  69.10003
_cell_angle_beta   74.86540
_cell_angle_gamma  74.86540
_cell_volume       304.88380
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.80119 0.19881 1.00000
  Li3 Li 0.00000 0.19881 0.80119 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.79912 0.20088 0.20088 1.00000
  La3 La 0.20088 0.79912 0.79912 1.00000
  Al1 Al 0.64403 0.07846 0.63348 1.00000
  Al2 Al 0.35597 0.92154 0.36652 1.00000
  Al3 Al 0.64403 0.63348 0.07846 1.00000
  Al4 Al 0.35597 0.36652 0.92154 1.00000
  Al5 Al 0.84149 0.79413 0.52288 1.00000
  Al6 Al 0.15851 0.20587 0.47712 1.00000
  Al7 Al 0.84149 0.52288 0.79413 1.00000
  Al8 Al 0.15851 0.47712 0.20587 1.00000
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