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LiDyPd

Alexandria ALEX

Alex-ID: agm005674643 · Space group: P-62m (#189)

Basic Information

Formula
LiDyPd
Alex-ID
agm005674643
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
180.85
ų
Cell a
4.0930
Å
Cell b
7.1429
Å
Cell c
7.1429
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyPd
Li
3.00 · 33.3%
Dy
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.5992
eV/atom
Corrected total energy
-40.5241
eV
Raw total energy
-40.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

DyPd Li

Computed at

2023-06-17 18:33:20.131381

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: agm005674643).

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 agm005674643
data_agm005674643
_cell_length_a     4.09300
_cell_length_b     7.14292
_cell_length_c     7.14291
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.85211
_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 0.76575 0.76575 1.00000
  Li2 Li 0.00000 1.00000 0.23425 1.00000
  Li3 Li 0.00000 0.23425 0.00000 1.00000
  Dy1 Dy 0.50000 0.41188 0.41188 1.00000
  Dy2 Dy 0.50000 1.00000 0.58812 1.00000
  Dy3 Dy 0.50000 0.58812 1.00000 1.00000
  Pd1 Pd 0.00000 0.33333 0.66666 1.00000
  Pd2 Pd 0.00000 0.66667 0.33333 1.00000
  Pd3 Pd 0.50000 1.00000 0.00000 1.00000
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