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Li2Mg

Alexandria ALEX

Alex-ID: agm003197898 · Space group: I4_1/amd (#141)

Basic Information

Formula
Li2Mg
Alex-ID
agm003197898
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
129.48
ų
Cell a
14.2572
Å
Cell b
14.2572
Å
Cell c
14.2572
Å
α angle
167.80
°
β angle
167.80
°
γ angle
17.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg
Mg
2.00 · 33.3%
Li
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-10.7080
eV
Raw total energy
-10.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Li3Mg Li3Mg2

Computed at

2021-12-06 05:31:22

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: agm003197898).

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 agm003197898
data_agm003197898
_cell_length_a     14.25718
_cell_length_b     14.25718
_cell_length_c     14.25718
_cell_angle_alpha  167.79670
_cell_angle_beta   167.79670
_cell_angle_gamma  17.29098
_cell_volume       129.48062
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.16998 0.66998 0.50000 1.00000
  Li2 Li 0.33002 0.83002 0.50000 1.00000
  Li3 Li 0.41998 0.41998 0.00000 1.00000
  Li4 Li 0.58002 0.58002 1.00000 1.00000
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