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Li2MgAl3

Alexandria ALEX

Alex-ID: agm041099488 · Space group: P2/m (#10)

Basic Information

Formula
Li2MgAl3
Alex-ID
agm041099488
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.00
ų
Cell a
5.1807
Å
Cell b
5.6356
Å
Cell c
7.1661
Å
α angle
90.00
°
β angle
92.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgAl3
Li
4.00 · 33.3%
Mg
2.00 · 16.7%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.0879
eV/atom
Corrected total energy
-34.3730
eV
Raw total energy
-34.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
3.6407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6561_spg10

Decomposition

LiAl19 Mg17Al12 LiAl

Computed at

2025-04-14 02:31:20

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: agm041099488).

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 agm041099488
data_agm041099488
_cell_length_a     5.18066
_cell_length_b     5.63560
_cell_length_c     7.16613
_cell_angle_alpha  90.00000
_cell_angle_beta   92.64843
_cell_angle_gamma  90.00000
_cell_volume       208.99954
_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 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.83190 0.50000 0.83429 1.00000
  Li4 Li 0.16810 0.50000 0.16571 1.00000
  Mg1 Mg 0.82552 0.00000 0.82894 1.00000
  Mg2 Mg 0.17448 0.00000 0.17106 1.00000
  Al1 Al 0.33100 0.25515 0.82965 1.00000
  Al2 Al 0.00000 0.74684 0.50000 1.00000
  Al3 Al 0.66900 0.74485 0.17035 1.00000
  Al4 Al 0.33100 0.74485 0.82965 1.00000
  Al5 Al 0.66900 0.25515 0.17035 1.00000
  Al6 Al 0.00000 0.25316 0.50000 1.00000
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