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Li4Mg5

Alexandria ALEX

Alex-ID: agm005536743 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4Mg5
Alex-ID
agm005536743
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.78
ų
Cell a
4.5458
Å
Cell b
6.8655
Å
Cell c
6.8655
Å
α angle
83.71
°
β angle
70.67
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg5
Li
4.00 · 44.4%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-16.0206
eV
Raw total energy
-16.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
2.8714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

LiMg Li3Mg5

Computed at

2023-05-28 07:18:58.057279

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: agm005536743).

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 agm005536743
data_agm005536743
_cell_length_a     4.54580
_cell_length_b     6.86552
_cell_length_c     6.86552
_cell_angle_alpha  83.70768
_cell_angle_beta   70.66684
_cell_angle_gamma  70.66686
_cell_volume       190.78431
_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 0.66693 0.33307 0.33307 1.00000
  Li2 Li 0.33307 0.66693 0.66693 1.00000
  Li3 Li 0.00000 0.33307 0.66693 1.00000
  Li4 Li 1.00000 0.66693 0.33307 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.66896 0.66208 0.00000 1.00000
  Mg3 Mg 0.33104 0.33792 1.00000 1.00000
  Mg4 Mg 0.33104 1.00000 0.33792 1.00000
  Mg5 Mg 0.66896 0.00000 0.66208 1.00000
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