Navigation

HEAS Data Platform · Materials Science Database

Li6Mg5Ga

Alexandria ALEX

Alex-ID: agm006100300 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Mg5Ga
Alex-ID
agm006100300
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.54
ų
Cell a
4.7449
Å
Cell b
6.7498
Å
Cell c
7.5200
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg5Ga
Mg
5.00 · 41.7%
Ga
1.00 · 8.3%
Li
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-23.7292
eV
Raw total energy
-23.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LiMg Li3Mg5 Li2Ga

Computed at

2023-08-30 15:30:19.773837

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: agm006100300).

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 agm006100300
data_agm006100300
_cell_length_a     4.74488
_cell_length_b     6.74981
_cell_length_c     7.51995
_cell_angle_alpha  90.00031
_cell_angle_beta   71.60987
_cell_angle_gamma  90.00098
_cell_volume       228.54209
_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
  Mg1 Mg 0.67068 0.50000 0.65863 1.00000
  Mg2 Mg 0.33319 1.00000 0.33361 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66681 0.00000 0.66639 1.00000
  Mg5 Mg 0.32932 0.50000 0.34137 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.84127 0.76346 0.31747 1.00000
  Li2 Li 0.84126 0.23654 0.31747 1.00000
  Li3 Li 0.50001 0.23214 0.00000 1.00000
  Li4 Li 0.49999 0.76786 1.00000 1.00000
  Li5 Li 0.15874 0.76346 0.68253 1.00000
  Li6 Li 0.15873 0.23654 0.68253 1.00000
Get direct link