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LiMgAl4

Alexandria ALEX

Alex-ID: agm005753010 · Space group: C2/m (#12)

Basic Information

Formula
LiMgAl4
Alex-ID
agm005753010
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.23
ų
Cell a
5.0373
Å
Cell b
5.0376
Å
Cell c
5.0838
Å
α angle
80.65
°
β angle
80.64
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgAl4
Li
1.00 · 16.7%
Mg
1.00 · 16.7%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-18.6657
eV
Raw total energy
-18.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

LiAl19 Mg17Al12 LiAl

Computed at

2023-08-05 01:58:08.815648

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: agm005753010).

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 agm005753010
data_agm005753010
_cell_length_a     5.03733
_cell_length_b     5.03755
_cell_length_c     5.08383
_cell_angle_alpha  80.65205
_cell_angle_beta   80.64237
_cell_angle_gamma  120.33996
_cell_volume       105.22859
_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 0.49807 0.00262 0.00140 1.00000
  Mg1 Mg 0.99836 0.50279 0.50116 1.00000
  Al1 Al 0.32692 0.17387 0.50136 1.00000
  Al2 Al 0.66931 0.83160 0.50128 1.00000
  Al3 Al 0.82077 0.67994 0.00132 1.00000
  Al4 Al 0.17540 0.32544 0.00127 1.00000
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