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LiMg

Alexandria ALEX

Alex-ID: agm003201006 · Space group: Amm2 (#38)

Basic Information

Formula
LiMg
Alex-ID
agm003201006
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
125.56
ų
Cell a
7.5021
Å
Cell b
7.5021
Å
Cell c
4.8571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg
Li
3.00 · 50.0%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-10.7120
eV
Raw total energy
-10.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_67_spg38

Decomposition

LiMg

Computed at

2021-12-03 02:35:24.667141

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: agm003201006).

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 agm003201006
data_agm003201006
_cell_length_a     7.50211
_cell_length_b     7.50211
_cell_length_c     4.85706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.65714
_cell_volume       125.55980
_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 0.97415 0.02585 0.00000 1.00000
  Li2 Li 0.63856 0.36144 0.00000 1.00000
  Li3 Li 0.47103 0.52897 0.50000 1.00000
  Mg1 Mg 0.30524 0.69476 0.00000 1.00000
  Mg2 Mg 0.13472 0.86528 0.50000 1.00000
  Mg3 Mg 0.80963 0.19037 0.50000 1.00000
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