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LiDy2YCd4

Alexandria ALEX

Alex-ID: agm004792141 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiDy2YCd4
Alex-ID
agm004792141
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.12
ų
Cell a
5.1983
Å
Cell b
5.1983
Å
Cell c
9.0226
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2YCd4
Li
1.00 · 12.5%
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2849
eV/atom
Corrected total energy
-23.5574
eV
Raw total energy
-23.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Dy5YCd6 DyYCd2 LiCd

Computed at

2022-07-17 01:40:10.176683

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: agm004792141).

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 agm004792141
data_agm004792141
_cell_length_a     5.19826
_cell_length_b     5.19826
_cell_length_c     9.02259
_cell_angle_alpha  73.25760
_cell_angle_beta   73.25760
_cell_angle_gamma  60.00000
_cell_volume       199.12038
_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 0.75145 0.75145 0.74564 1.00000
  Dy2 Dy 0.24855 0.24855 0.25436 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.37924 0.37924 0.86228 1.00000
  Cd2 Cd 0.87339 0.87339 0.37983 1.00000
  Cd3 Cd 0.12661 0.12661 0.62017 1.00000
  Cd4 Cd 0.62076 0.62076 0.13772 1.00000
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