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Li3Mg2In

Alexandria ALEX

Alex-ID: agm032103499 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li3Mg2In
Alex-ID
agm032103499
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
118.46
ų
Cell a
3.3215
Å
Cell b
3.3215
Å
Cell c
10.7374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg2In
Li
3.00 · 50.0%
Mg
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-12.5610
eV
Raw total energy
-12.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
1.2545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Li2MgIn Li3Mg5 Li13In5

Computed at

2025-04-13 16:27:29

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: agm032103499).

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 agm032103499
data_agm032103499
_cell_length_a     3.32154
_cell_length_b     3.32154
_cell_length_c     10.73736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.46121
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.66392 1.00000
  Li3 Li 0.50000 0.50000 0.33608 1.00000
  Mg1 Mg 0.00000 0.00000 0.83611 1.00000
  Mg2 Mg 0.00000 0.00000 0.16389 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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