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Li(Y3Pd)2

Alexandria ALEX

Alex-ID: agm005642710 · Space group: C2/m (#12)

Basic Information

Formula
Li(Y3Pd)2
Alex-ID
agm005642710
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.32
ų
Cell a
4.0345
Å
Cell b
7.2904
Å
Cell c
8.7549
Å
α angle
80.37
°
β angle
76.68
°
γ angle
73.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Y3Pd)2
Li
1.00 · 11.1%
Y
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-54.3847
eV
Raw total energy
-54.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

Y3Pd Li

Computed at

2023-07-08 14:37:47.589901

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: agm005642710).

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 agm005642710
data_agm005642710
_cell_length_a     4.03453
_cell_length_b     7.29038
_cell_length_c     8.75492
_cell_angle_alpha  80.37019
_cell_angle_beta   76.67849
_cell_angle_gamma  73.93651
_cell_volume       239.31728
_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 0.50000 0.50000 1.00000
  Y1 Y 0.01932 0.14160 0.81975 1.00000
  Y2 Y 0.28079 0.31659 0.12184 1.00000
  Y3 Y 0.71921 0.68341 0.87816 1.00000
  Y4 Y 0.33566 0.80384 0.52484 1.00000
  Y5 Y 0.66434 0.19616 0.47516 1.00000
  Y6 Y 0.98068 0.85840 0.18025 1.00000
  Pd1 Pd 0.40496 0.44321 0.74688 1.00000
  Pd2 Pd 0.59504 0.55679 0.25312 1.00000
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