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LiMg2

Alexandria ALEX

Alex-ID: agm005287574 · Space group: C2/m (#12)

Basic Information

Formula
LiMg2
Alex-ID
agm005287574
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.83
ų
Cell a
5.7290
Å
Cell b
5.7290
Å
Cell c
7.3708
Å
α angle
71.33
°
β angle
71.33
°
γ angle
33.50
°

Composition

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

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-10.5352
eV
Raw total energy
-10.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2192
eV
DOS at Fermi level
1.7750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_14_spg12

Decomposition

LiMg2

Computed at

2024-10-05 23:43:05

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: agm005287574).

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 agm005287574
data_agm005287574
_cell_length_a     5.72900
_cell_length_b     5.72900
_cell_length_c     7.37079
_cell_angle_alpha  71.32810
_cell_angle_beta   71.32810
_cell_angle_gamma  33.49800
_cell_volume       125.83443
_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 0.17538 0.17538 0.42321 1.00000
  Li2 Li 0.82462 0.82462 0.57679 1.00000
  Mg1 Mg 0.49287 0.49287 0.72747 1.00000
  Mg2 Mg 0.16549 0.16549 0.90547 1.00000
  Mg3 Mg 0.83451 0.83451 0.09453 1.00000
  Mg4 Mg 0.50713 0.50713 0.27253 1.00000
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