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Li5YMg4

Alexandria ALEX

Alex-ID: agm006113684 · Space group: P4/mmm (#123)

Basic Information

Formula
Li5YMg4
Alex-ID
agm006113684
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.62
ų
Cell a
3.5267
Å
Cell b
3.5267
Å
Cell c
17.2555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5YMg4
Li
5.00 · 50.0%
Y
1.00 · 10.0%
Mg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-22.4786
eV
Raw total energy
-22.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.0045
Total magnetisation
0.0503
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Li3Mg2 Li3Mg YMg

Computed at

2023-10-11 08:15:01

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: agm006113684).

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 agm006113684
data_agm006113684
_cell_length_a     3.52669
_cell_length_b     3.52669
_cell_length_c     17.25550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.61576
_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 0.50000 0.50000 0.12220 1.00000
  Li2 Li 0.50000 0.50000 0.30888 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.69112 1.00000
  Li5 Li 0.50000 0.50000 0.87780 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.20952 1.00000
  Mg2 Mg 0.00000 0.00000 0.40358 1.00000
  Mg3 Mg 0.00000 0.00000 0.59642 1.00000
  Mg4 Mg 0.00000 0.00000 0.79048 1.00000
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