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Li5Mg5Al2

Alexandria ALEX

Alex-ID: agm005667113 · Space group: C2/m (#12)

Basic Information

Formula
Li5Mg5Al2
Alex-ID
agm005667113
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.78
ų
Cell a
4.7196
Å
Cell b
7.6115
Å
Cell c
7.4806
Å
α angle
100.95
°
β angle
71.61
°
γ angle
71.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg5Al2
Li
5.00 · 41.7%
Mg
5.00 · 41.7%
Al
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0668
eV/atom
Corrected total energy
-25.8348
eV
Raw total energy
-25.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

LiMg2 Li5Al4

Computed at

2023-06-19 02:32:56.195467

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: agm005667113).

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 agm005667113
data_agm005667113
_cell_length_a     4.71963
_cell_length_b     7.61147
_cell_length_c     7.48058
_cell_angle_alpha  100.95132
_cell_angle_beta   71.61147
_cell_angle_gamma  71.93869
_cell_volume       229.77588
_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 0.67278 0.25519 0.39925 1.00000
  Li2 Li 0.97425 0.27108 0.78041 1.00000
  Li3 Li 0.02575 0.72892 0.21959 1.00000
  Li4 Li 0.32722 0.74481 0.60075 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.66687 0.74411 0.92216 1.00000
  Mg3 Mg 0.32695 0.99269 0.35341 1.00000
  Mg4 Mg 0.67305 0.00731 0.64659 1.00000
  Mg5 Mg 0.33313 0.25589 0.07784 1.00000
  Al1 Al 0.35397 0.48474 0.80732 1.00000
  Al2 Al 0.64603 0.51526 0.19268 1.00000
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