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LiY2Pd3

Alexandria ALEX

Alex-ID: agm005776099 · Space group: P-3m1 (#164)

Basic Information

Formula
LiY2Pd3
Alex-ID
agm005776099
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
236.79
ų
Cell a
4.8521
Å
Cell b
4.8521
Å
Cell c
11.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2Pd3
Li
2.00 · 16.7%
Y
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.7445
eV/atom
Corrected total energy
-69.7706
eV
Raw total energy
-69.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

YPd Li2Pd Y3Pd4

Computed at

2023-08-22 12:21:48.044577

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: agm005776099).

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 agm005776099
data_agm005776099
_cell_length_a     4.85206
_cell_length_b     4.85206
_cell_length_c     11.61415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.79351
_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 0.33333 0.66667 0.66562 1.00000
  Li2 Li 0.66667 0.33333 0.33438 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.18561 1.00000
  Y3 Y 0.66667 0.33333 0.81439 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.43087 1.00000
  Pd2 Pd 0.66667 0.33333 0.08392 1.00000
  Pd3 Pd 0.00000 0.00000 0.74901 1.00000
  Pd4 Pd 1.00000 1.00000 0.25099 1.00000
  Pd5 Pd 0.33333 0.66667 0.91608 1.00000
  Pd6 Pd 0.66667 0.33333 0.56913 1.00000
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