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LiMgGa6

Alexandria ALEX

Alex-ID: agm003772007 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LiMgGa6
Alex-ID
agm003772007
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
145.88
ų
Cell a
4.4092
Å
Cell b
5.9343
Å
Cell c
5.9343
Å
α angle
110.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgGa6
Li
1.00 · 12.5%
Mg
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-22.5868
eV
Raw total energy
-22.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Mg2Ga5 Li2Ga7

Computed at

2022-04-24 13:00:57.609096

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: agm003772007).

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 agm003772007
data_agm003772007
_cell_length_a     4.40921
_cell_length_b     5.93428
_cell_length_c     5.93428
_cell_angle_alpha  110.02745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.88395
_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 0.00000 0.11898 0.88102 1.00000
  Mg1 Mg 0.50000 0.38098 0.61902 1.00000
  Ga1 Ga 0.00000 0.05956 0.37309 1.00000
  Ga2 Ga 0.00000 0.62691 0.94044 1.00000
  Ga3 Ga 0.00000 0.57392 0.42608 1.00000
  Ga4 Ga 0.50000 0.42458 0.11918 1.00000
  Ga5 Ga 0.50000 0.88082 0.57542 1.00000
  Ga6 Ga 0.50000 0.93393 0.06607 1.00000
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