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Li4Mg3Ga2

Alexandria ALEX

Alex-ID: agm005654660 · Space group: C2/m (#12)

Basic Information

Formula
Li4Mg3Ga2
Alex-ID
agm005654660
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.99
ų
Cell a
4.5576
Å
Cell b
5.4288
Å
Cell c
8.6414
Å
α angle
61.46
°
β angle
90.00
°
γ angle
65.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg3Ga2
Li
4.00 · 44.4%
Mg
3.00 · 33.3%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.1790
eV/atom
Corrected total energy
-20.1091
eV
Raw total energy
-20.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
2.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_547_spg12

Decomposition

LiMg15 Li(Mg2Ga)2 Li2MgGa

Computed at

2023-06-27 09:31:43.795759

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: agm005654660).

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 agm005654660
data_agm005654660
_cell_length_a     4.55760
_cell_length_b     5.42879
_cell_length_c     8.64143
_cell_angle_alpha  61.45594
_cell_angle_beta   90.00001
_cell_angle_gamma  65.18065
_cell_volume       164.98973
_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 0.65363 0.69272 0.88952 1.00000
  Li2 Li 0.98689 0.02625 0.33181 1.00000
  Li3 Li 0.01311 0.97375 0.66819 1.00000
  Li4 Li 0.34637 0.30728 0.11048 1.00000
  Mg1 Mg 0.32312 0.35376 0.44052 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.67688 0.64624 0.55948 1.00000
  Ga1 Ga 0.32823 0.34358 0.77796 1.00000
  Ga2 Ga 0.67177 0.65642 0.22204 1.00000
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