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LiMg

Alexandria ALEX

Alex-ID: agm003201005 · Space group: Cm (#8)

Basic Information

Formula
LiMg
Alex-ID
agm003201005
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.30
ų
Cell a
5.6990
Å
Cell b
5.6990
Å
Cell c
10.8443
Å
α angle
138.42
°
β angle
138.42
°
γ angle
34.23
°

Composition

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

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-10.8600
eV
Raw total energy
-10.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

LiMg

Computed at

2021-12-03 02:30:01.908247

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: agm003201005).

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 agm003201005
data_agm003201005
_cell_length_a     5.69900
_cell_length_b     5.69900
_cell_length_c     10.84426
_cell_angle_alpha  138.42293
_cell_angle_beta   138.42293
_cell_angle_gamma  34.23018
_cell_volume       123.30496
_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 0.97134 0.97134 0.95227 1.00000
  Li2 Li 0.14751 0.14751 0.77732 1.00000
  Li3 Li 0.63362 0.63362 0.27633 1.00000
  Mg1 Mg 0.32386 0.32386 0.62610 1.00000
  Mg2 Mg 0.46734 0.46734 0.44250 1.00000
  Mg3 Mg 0.78966 0.78966 0.09215 1.00000
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