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Li3DyMg4

Alexandria ALEX

Alex-ID: agm005993583 · Space group: P4/mmm (#123)

Basic Information

Formula
Li3DyMg4
Alex-ID
agm005993583
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.08
ų
Cell a
3.4800
Å
Cell b
3.4800
Å
Cell c
14.6221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3DyMg4
Mg
4.00 · 50.0%
Dy
1.00 · 12.5%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-17.1626
eV
Raw total energy
-17.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.6347
Total magnetisation
0.0785
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

DyMg LiMg

Computed at

2023-09-28 16:51:19.984363

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: agm005993583).

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 agm005993583
data_agm005993583
_cell_length_a     3.48003
_cell_length_b     3.48003
_cell_length_c     14.62213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.08282
_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 0.84526 1.00000
  Mg2 Mg 0.00000 0.00000 0.15474 1.00000
  Mg3 Mg 0.00000 0.00000 0.38640 1.00000
  Mg4 Mg 0.00000 0.00000 0.61360 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.26827 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.73173 1.00000
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