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LiDy2MgCd4

Alexandria ALEX

Alex-ID: agm030894131 · Space group: R-3m (#166)

Basic Information

Formula
LiDy2MgCd4
Alex-ID
agm030894131
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.81
ų
Cell a
8.7544
Å
Cell b
8.7544
Å
Cell c
8.7544
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2MgCd4
Li
1.00 · 12.5%
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-18.6937
eV
Raw total energy
-18.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Dy3MgCd4 DyMgCd2 LiCd

Computed at

2024-12-03 09:58:03

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: agm030894131).

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 agm030894131
data_agm030894131
_cell_length_a     8.75437
_cell_length_b     8.75437
_cell_length_c     8.75437
_cell_angle_alpha  33.67899
_cell_angle_beta   33.67899
_cell_angle_gamma  33.67899
_cell_volume       183.81008
_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
  Dy1 Dy 0.25158 0.25158 0.25158 1.00000
  Dy2 Dy 0.74842 0.74842 0.74842 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.62256 0.62256 0.62256 1.00000
  Cd2 Cd 0.12748 0.12748 0.12748 1.00000
  Cd3 Cd 0.87252 0.87252 0.87252 1.00000
  Cd4 Cd 0.37744 0.37744 0.37744 1.00000
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