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Li4Mg2Al

Alexandria ALEX

Alex-ID: agm041520719 · Space group: R-3m (#166)

Basic Information

Formula
Li4Mg2Al
Alex-ID
agm041520719
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.34
ų
Cell a
7.4005
Å
Cell b
7.4005
Å
Cell c
7.4005
Å
α angle
37.29
°
β angle
37.29
°
γ angle
37.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg2Al
Li
4.00 · 57.1%
Mg
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-15.0611
eV
Raw total energy
-15.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

LiMg Li2Al

Computed at

2025-04-18 12:17:38

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: agm041520719).

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 agm041520719
data_agm041520719
_cell_length_a     7.40054
_cell_length_b     7.40054
_cell_length_c     7.40054
_cell_angle_alpha  37.28576
_cell_angle_beta   37.28576
_cell_angle_gamma  37.28576
_cell_volume       133.34440
_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 0.13572 0.13572 0.13572 1.00000
  Li2 Li 0.86428 0.86428 0.86428 1.00000
  Li3 Li 0.42706 0.42706 0.42706 1.00000
  Li4 Li 0.57294 0.57294 0.57294 1.00000
  Mg1 Mg 0.28343 0.28343 0.28343 1.00000
  Mg2 Mg 0.71657 0.71657 0.71657 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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