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Li(YPd3)2

Alexandria ALEX

Alex-ID: agm003488198 · Space group: Immm (#71)

Basic Information

Formula
Li(YPd3)2
Alex-ID
agm003488198
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.74
ų
Cell a
3.2224
Å
Cell b
7.8156
Å
Cell c
7.9573
Å
α angle
119.41
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(YPd3)2
Li
1.00 · 11.1%
Y
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3349
eV/atom
Formation energy
-0.4483
eV/atom
Corrected total energy
-50.0314
eV
Raw total energy
-50.0314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

LiY2Pd5 YPd3 LiPd

Computed at

2022-02-28 12:07:53.599823

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: agm003488198).

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 agm003488198
data_agm003488198
_cell_length_a     3.22241
_cell_length_b     7.81562
_cell_length_c     7.95725
_cell_angle_alpha  119.41295
_cell_angle_beta   101.74514
_cell_angle_gamma  90.00000
_cell_volume       169.73995
_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 0.00000 0.00000 1.00000
  Y1 Y 0.64972 0.64981 0.29961 1.00000
  Y2 Y 0.35028 0.35019 0.70039 1.00000
  Pd1 Pd 0.16739 0.36436 0.33446 1.00000
  Pd2 Pd 0.83261 0.02990 0.66554 1.00000
  Pd3 Pd 0.83261 0.63564 0.66554 1.00000
  Pd4 Pd 0.50000 0.24727 0.00000 1.00000
  Pd5 Pd 0.16739 0.97010 0.33446 1.00000
  Pd6 Pd 0.50000 0.75273 1.00000 1.00000
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