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Li7Mg3Al

Alexandria ALEX

Alex-ID: agm003584445 · Space group: P3m1 (#156)

Basic Information

Formula
Li7Mg3Al
Alex-ID
agm003584445
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
229.08
ų
Cell a
7.2983
Å
Cell b
6.0203
Å
Cell c
6.0203
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Mg3Al
Li
7.00 · 63.6%
Mg
3.00 · 27.3%
Al
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-21.5986
eV
Raw total energy
-21.5986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1392
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Li3Mg Li3Mg2 Li2Al

Computed at

2022-04-02 23:19:31.516229

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: agm003584445).

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 agm003584445
data_agm003584445
_cell_length_a     7.29826
_cell_length_b     6.02035
_cell_length_c     6.02035
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.08289
_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 0.12222 0.16882 0.83118 1.00000
  Li2 Li 0.12222 0.16882 0.33765 1.00000
  Li3 Li 0.11571 0.66667 0.33333 1.00000
  Li4 Li 0.44889 0.83562 0.16438 1.00000
  Li5 Li 0.44889 0.32875 0.16438 1.00000
  Li6 Li 0.44889 0.83562 0.67125 1.00000
  Li7 Li 0.12222 0.66235 0.83118 1.00000
  Mg1 Mg 0.78123 0.49902 0.50098 1.00000
  Mg2 Mg 0.78123 0.49902 0.99803 1.00000
  Mg3 Mg 0.78123 0.00197 0.50098 1.00000
  Al1 Al 0.44237 0.33333 0.66667 1.00000
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