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Li(PrPd)2

Alexandria ALEX

Alex-ID: agm044379612 · Space group: Immm (#71)

Basic Information

Formula
Li(PrPd)2
Alex-ID
agm044379612
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.97
ų
Cell a
5.7705
Å
Cell b
5.7705
Å
Cell c
5.7705
Å
α angle
135.80
°
β angle
117.72
°
γ angle
79.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PrPd)2
Li
1.00 · 20.0%
Pr
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.5973
eV/atom
Corrected total energy
-24.8538
eV
Raw total energy
-24.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

LiPrPd PrPd

Computed at

2025-04-16 16:05:05

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: agm044379612).

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 agm044379612
data_agm044379612
_cell_length_a     5.77050
_cell_length_b     5.77050
_cell_length_c     5.77050
_cell_angle_alpha  135.79673
_cell_angle_beta   117.71628
_cell_angle_gamma  79.51580
_cell_volume       114.97135
_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 0.00000 0.50000 1.00000
  Pr1 Pr 0.79949 0.79949 0.00000 1.00000
  Pr2 Pr 0.20051 0.20051 0.00000 1.00000
  Pd1 Pd 0.23794 0.50000 0.73794 1.00000
  Pd2 Pd 0.76206 0.50000 0.26206 1.00000
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