Navigation

HEAS Data Platform · Materials Science Database

LiMg2

Alexandria ALEX

Alex-ID: agm005221803 · Space group: Cmcm (#63)

Basic Information

Formula
LiMg2
Alex-ID
agm005221803
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.00
ų
Cell a
5.4873
Å
Cell b
5.4873
Å
Cell c
5.0307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2
Li
2.00 · 33.3%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.0381
eV/atom
Corrected total energy
-10.4346
eV
Raw total energy
-10.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
1.8479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

LiMg2

Computed at

2023-04-20 20:57:59.941154

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: agm005221803).

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 agm005221803
data_agm005221803
_cell_length_a     5.48727
_cell_length_b     5.48727
_cell_length_c     5.03071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.60894
_cell_volume       129.00322
_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 0.67671 0.67671 0.75000 1.00000
  Li2 Li 0.32329 0.32329 0.25000 1.00000
  Mg1 Mg 0.01898 0.34338 0.75000 1.00000
  Mg2 Mg 0.34338 0.01898 0.75000 1.00000
  Mg3 Mg 0.65662 0.98102 0.25000 1.00000
  Mg4 Mg 0.98102 0.65662 0.25000 1.00000
Get direct link