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LiMg2In

Alexandria ALEX

Alex-ID: agm003281141 · Space group: Cm (#8)

Basic Information

Formula
LiMg2In
Alex-ID
agm003281141
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.48
ų
Cell a
3.3654
Å
Cell b
5.3797
Å
Cell c
5.2259
Å
α angle
102.57
°
β angle
90.00
°
γ angle
108.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2In
In
1.00 · 25.0%
Li
1.00 · 25.0%
Mg
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-8.2933
eV
Raw total energy
-8.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1010
eV
DOS at Fermi level
1.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

Li2MgIn Mg3In

Computed at

2022-01-13 18:01:43

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: agm003281141).

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 agm003281141
data_agm003281141
_cell_length_a     3.36540
_cell_length_b     5.37972
_cell_length_c     5.22586
_cell_angle_alpha  102.57029
_cell_angle_beta   90.00000
_cell_angle_gamma  108.22721
_cell_volume       87.47552
_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
  In1 In 0.49565 0.99131 0.49501 1.00000
  Li1 Li 0.75469 0.50938 0.25375 1.00000
  Mg1 Mg 0.00275 0.00550 0.00829 1.00000
  Mg2 Mg 0.24691 0.49381 0.74294 1.00000
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