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Li4Mg3Al2

Alexandria ALEX

Alex-ID: agm005651928 · Space group: C2/m (#12)

Basic Information

Formula
Li4Mg3Al2
Alex-ID
agm005651928
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.53
ų
Cell a
4.6416
Å
Cell b
5.5429
Å
Cell c
8.1386
Å
α angle
105.36
°
β angle
73.43
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg3Al2
Li
4.00 · 44.4%
Mg
3.00 · 33.3%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-20.5904
eV
Raw total energy
-20.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
1.9914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

LiMg2 Li5Al4

Computed at

2023-06-27 09:34:26.212167

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: agm005651928).

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 agm005651928
data_agm005651928
_cell_length_a     4.64159
_cell_length_b     5.54288
_cell_length_c     8.13864
_cell_angle_alpha  105.36083
_cell_angle_beta   73.43174
_cell_angle_gamma  65.24755
_cell_volume       163.53164
_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 0.33275 0.32756 0.00694 1.00000
  Li2 Li 0.66725 0.67244 0.99306 1.00000
  Li3 Li 0.10785 0.11385 0.67046 1.00000
  Li4 Li 0.89215 0.88615 0.32954 1.00000
  Mg1 Mg 0.45934 0.41839 0.66292 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.54066 0.58161 0.33708 1.00000
  Al1 Al 0.22231 0.21853 0.33684 1.00000
  Al2 Al 0.77769 0.78147 0.66316 1.00000
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