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LiDyMg14

Alexandria ALEX

Alex-ID: agm005774555 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiDyMg14
Alex-ID
agm005774555
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
377.63
ų
Cell a
6.5758
Å
Cell b
6.5758
Å
Cell c
8.7330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyMg14
Li
1.00 · 6.3%
Dy
1.00 · 6.3%
Mg
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-28.9786
eV
Raw total energy
-28.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.8733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

LiMg15 LiMg7 DyMg3

Computed at

2023-07-18 21:56:51.640029

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: agm005774555).

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 agm005774555
data_agm005774555
_cell_length_a     6.57581
_cell_length_b     6.57581
_cell_length_c     8.73300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00361
_cell_volume       377.62550
_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 0.37499 0.37499 0.50000 1.00000
  Dy1 Dy 0.87500 0.87500 0.50000 1.00000
  Mg1 Mg 0.87501 0.87501 0.00000 1.00000
  Mg2 Mg 0.37500 0.37500 0.00000 1.00000
  Mg3 Mg 0.87500 0.37500 0.50000 1.00000
  Mg4 Mg 0.87501 0.37500 0.00000 1.00000
  Mg5 Mg 0.37500 0.87500 0.50000 1.00000
  Mg6 Mg 0.37500 0.87501 0.00000 1.00000
  Mg7 Mg 0.62200 0.12801 0.24539 1.00000
  Mg8 Mg 0.62200 0.12801 0.75461 1.00000
  Mg9 Mg 0.12801 0.62200 0.24539 1.00000
  Mg10 Mg 0.12801 0.62200 0.75461 1.00000
  Mg11 Mg 0.62199 0.62199 0.24539 1.00000
  Mg12 Mg 0.62199 0.62199 0.75461 1.00000
  Mg13 Mg 0.12801 0.12801 0.24540 1.00000
  Mg14 Mg 0.12801 0.12801 0.75460 1.00000
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