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LiP2Pd5

Alexandria ALEX

Alex-ID: agm005877330 · Space group: Immm (#71)

Basic Information

Formula
LiP2Pd5
Alex-ID
agm005877330
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.12
ų
Cell a
3.8719
Å
Cell b
6.3011
Å
Cell c
6.3011
Å
α angle
65.39
°
β angle
72.11
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiP2Pd5
Li
1.00 · 12.5%
P
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.4739
eV/atom
Corrected total energy
-42.4888
eV
Raw total energy
-42.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Li3P4Pd7 Li3(P3Pd10)2 P2Pd

Computed at

2023-08-28 10:17:07

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: agm005877330).

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 agm005877330
data_agm005877330
_cell_length_a     3.87189
_cell_length_b     6.30112
_cell_length_c     6.30112
_cell_angle_alpha  65.39145
_cell_angle_beta   72.10684
_cell_angle_gamma  72.10683
_cell_volume       130.11960
_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
  P1 P 0.23582 0.26419 0.26419 1.00000
  P2 P 0.76418 0.73581 0.73581 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.35005 0.44180 0.85810 1.00000
  Pd3 Pd 0.64995 0.55820 0.14190 1.00000
  Pd4 Pd 0.64995 0.14190 0.55820 1.00000
  Pd5 Pd 0.35005 0.85810 0.44180 1.00000
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