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LiMg6Ga5

Alexandria ALEX

Alex-ID: agm006100304 · Space group: Immm (#71)

Basic Information

Formula
LiMg6Ga5
Alex-ID
agm006100304
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.95
ų
Cell a
4.5604
Å
Cell b
8.1193
Å
Cell c
8.1193
Å
α angle
115.11
°
β angle
106.31
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg6Ga5
Mg
6.00 · 50.0%
Ga
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-28.3443
eV
Raw total energy
-28.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
3.0191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mg2Ga MgGa LiGa

Computed at

2023-08-31 02:24:05.281469

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: agm006100304).

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 agm006100304
data_agm006100304
_cell_length_a     4.56039
_cell_length_b     8.11928
_cell_length_c     8.11928
_cell_angle_alpha  115.10774
_cell_angle_beta   106.30981
_cell_angle_gamma  106.30981
_cell_volume       231.95361
_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 0.25588 0.08651 0.42522 1.00000
  Mg2 Mg 0.74412 0.57478 0.91349 1.00000
  Mg3 Mg 0.76194 0.26193 0.26193 1.00000
  Mg4 Mg 0.23806 0.73807 0.73807 1.00000
  Mg5 Mg 0.25588 0.42522 0.08651 1.00000
  Mg6 Mg 0.74412 0.91349 0.57478 1.00000
  Ga1 Ga 0.50000 0.15640 0.84360 1.00000
  Ga2 Ga 1.00000 0.32936 0.67064 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.00000 0.67064 0.32936 1.00000
  Ga5 Ga 0.50000 0.84360 0.15640 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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