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Li2Dy2Mg5Sc

Alexandria ALEX

Alex-ID: agm005142385 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Dy2Mg5Sc
Alex-ID
agm005142385
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
472.25
ų
Cell a
4.2229
Å
Cell b
10.5749
Å
Cell c
10.5749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Dy2Mg5Sc
Li
4.00 · 20.0%
Dy
4.00 · 20.0%
Mg
10.00 · 50.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-54.9177
eV
Raw total energy
-54.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8591
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiMg Mg2Sc3 Li3Mg5 DyMg

Computed at

2022-07-14 21:19:59.209103

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: agm005142385).

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 agm005142385
data_agm005142385
_cell_length_a     4.22294
_cell_length_b     10.57491
_cell_length_c     10.57491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.24624
_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 0.00000 0.11659 0.61659 1.00000
  Li2 Li 0.00000 0.88341 0.38341 1.00000
  Li3 Li 0.00000 0.61659 0.88341 1.00000
  Li4 Li 0.00000 0.38341 0.11659 1.00000
  Dy1 Dy 0.00000 0.68065 0.18065 1.00000
  Dy2 Dy 0.00000 0.31935 0.81935 1.00000
  Dy3 Dy 0.00000 0.18065 0.31935 1.00000
  Dy4 Dy 0.00000 0.81935 0.68065 1.00000
  Mg1 Mg 0.50000 0.20838 0.05878 1.00000
  Mg2 Mg 0.50000 0.79162 0.94122 1.00000
  Mg3 Mg 0.50000 0.05878 0.79162 1.00000
  Mg4 Mg 0.50000 0.70838 0.44122 1.00000
  Mg5 Mg 0.50000 0.94122 0.20838 1.00000
  Mg6 Mg 0.50000 0.29162 0.55878 1.00000
  Mg7 Mg 0.50000 0.55878 0.70838 1.00000
  Mg8 Mg 0.50000 0.44122 0.29162 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
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