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Li(MgGa2)2

Alexandria ALEX

Alex-ID: agm005840940 · Space group: Immm (#71)

Basic Information

Formula
Li(MgGa2)2
Alex-ID
agm005840940
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.13
ų
Cell a
4.5284
Å
Cell b
3.0863
Å
Cell c
9.7059
Å
α angle
99.15
°
β angle
103.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MgGa2)2
Li
1.00 · 14.3%
Mg
2.00 · 28.6%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1656
eV/atom
Corrected total energy
-18.3793
eV
Raw total energy
-18.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2516_spg71

Decomposition

LiMg3Ga8 Li2Ga3 MgGa

Computed at

2023-10-13 18:14:35

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: agm005840940).

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 agm005840940
data_agm005840940
_cell_length_a     4.52839
_cell_length_b     3.08632
_cell_length_c     9.70594
_cell_angle_alpha  99.14835
_cell_angle_beta   103.49023
_cell_angle_gamma  90.00001
_cell_volume       130.13306
_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 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.79586 0.79586 0.59173 1.00000
  Mg2 Mg 0.20414 0.20414 0.40827 1.00000
  Ga1 Ga 0.64334 0.64334 0.28668 1.00000
  Ga2 Ga 0.35666 0.35666 0.71332 1.00000
  Ga3 Ga 0.06946 0.56946 0.13892 1.00000
  Ga4 Ga 0.93054 0.43054 0.86108 1.00000
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