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Li3Mg3Al8

Alexandria ALEX

Alex-ID: agm005697354 · Space group: Immm (#71)

Basic Information

Formula
Li3Mg3Al8
Alex-ID
agm005697354
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.02
ų
Cell a
4.5430
Å
Cell b
8.1183
Å
Cell c
8.1183
Å
α angle
65.54
°
β angle
73.75
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg3Al8
Li
3.00 · 21.4%
Mg
3.00 · 21.4%
Al
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-40.6000
eV
Raw total energy
-40.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

LiAl19 Mg17Al12 LiAl

Computed at

2023-06-29 10:06:09.272649

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: agm005697354).

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 agm005697354
data_agm005697354
_cell_length_a     4.54302
_cell_length_b     8.11829
_cell_length_c     8.11829
_cell_angle_alpha  65.54442
_cell_angle_beta   73.75165
_cell_angle_gamma  73.75165
_cell_volume       257.01879
_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 0.50000 0.50000 1.00000
  Li2 Li 1.00000 0.79675 0.20325 1.00000
  Li3 Li 0.00000 0.20325 0.79675 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.82113 0.17887 0.17887 1.00000
  Mg3 Mg 0.17887 0.82113 0.82113 1.00000
  Al1 Al 0.78145 0.87800 0.55911 1.00000
  Al2 Al 0.21855 0.12200 0.44089 1.00000
  Al3 Al 0.21855 0.44089 0.12200 1.00000
  Al4 Al 0.78145 0.55911 0.87800 1.00000
  Al5 Al 0.60385 0.23263 0.55966 1.00000
  Al6 Al 0.39615 0.76737 0.44034 1.00000
  Al7 Al 0.39615 0.44034 0.76737 1.00000
  Al8 Al 0.60385 0.55966 0.23263 1.00000
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