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Li3MgAl2

Alexandria ALEX

Alex-ID: agm005705505 · Space group: P2_1/m (#11)

Basic Information

Formula
Li3MgAl2
Alex-ID
agm005705505
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
209.79
ų
Cell a
4.6440
Å
Cell b
5.9264
Å
Cell c
7.7774
Å
α angle
101.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MgAl2
Li
6.00 · 50.0%
Mg
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.1112
eV/atom
Corrected total energy
-30.9884
eV
Raw total energy
-30.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_883_spg11

Decomposition

LiMg2 Li5Al4

Computed at

2023-08-22 09:16:06.431312

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: agm005705505).

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 agm005705505
data_agm005705505
_cell_length_a     4.64397
_cell_length_b     5.92637
_cell_length_c     7.77738
_cell_angle_alpha  101.45324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.78569
_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 0.25000 0.06159 0.23340 1.00000
  Li2 Li 0.75000 0.93841 0.76660 1.00000
  Li3 Li 0.25000 0.22221 0.87623 1.00000
  Li4 Li 0.75000 0.77779 0.12377 1.00000
  Li5 Li 0.75000 0.60891 0.44823 1.00000
  Li6 Li 0.25000 0.39109 0.55177 1.00000
  Mg1 Mg 0.75000 0.28348 0.11091 1.00000
  Mg2 Mg 0.25000 0.71652 0.88909 1.00000
  Al1 Al 0.75000 0.43300 0.76743 1.00000
  Al2 Al 0.25000 0.56700 0.23257 1.00000
  Al3 Al 0.25000 0.88381 0.54218 1.00000
  Al4 Al 0.75000 0.11619 0.45782 1.00000
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