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LiDy3Cd2

Alexandria ALEX

Alex-ID: agm003436795 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiDy3Cd2
Alex-ID
agm003436795
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.16
ų
Cell a
3.7481
Å
Cell b
3.7481
Å
Cell c
11.1157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy3Cd2
Li
1.00 · 16.7%
Dy
3.00 · 50.0%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-18.5627
eV
Raw total energy
-18.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
7.3616
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Dy3Cd2 Li3Cd Dy2Cd

Computed at

2022-02-13 12:21:53.476819

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: agm003436795).

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 agm003436795
data_agm003436795
_cell_length_a     3.74815
_cell_length_b     3.74815
_cell_length_c     11.11569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.15994
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.66796 1.00000
  Dy3 Dy 0.00000 0.00000 0.33204 1.00000
  Cd1 Cd 0.50000 0.50000 0.83083 1.00000
  Cd2 Cd 0.50000 0.50000 0.16917 1.00000
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