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LiYMg5

Alexandria ALEX

Alex-ID: agm005759683 · Space group: C2/m (#12)

Basic Information

Formula
LiYMg5
Alex-ID
agm005759683
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.93
ų
Cell a
5.3785
Å
Cell b
5.3785
Å
Cell c
6.9412
Å
α angle
99.67
°
β angle
99.67
°
γ angle
117.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYMg5
Li
1.00 · 14.3%
Y
1.00 · 14.3%
Mg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-16.1218
eV
Raw total energy
-16.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.2438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_743_spg12

Decomposition

LiMg2 YMg3

Computed at

2023-07-14 08:44:06.054670

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: agm005759683).

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 agm005759683
data_agm005759683
_cell_length_a     5.37852
_cell_length_b     5.37852
_cell_length_c     6.94124
_cell_angle_alpha  99.67232
_cell_angle_beta   99.67218
_cell_angle_gamma  117.26894
_cell_volume       168.92968
_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 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.41477 0.79380 0.23213 1.00000
  Mg2 Mg 0.79380 0.41477 0.23213 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.20620 0.58523 0.76787 1.00000
  Mg5 Mg 0.58523 0.20620 0.76787 1.00000
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