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LiPPd3

Alexandria ALEX

Alex-ID: agm005750130 · Space group: Cmcm (#63)

Basic Information

Formula
LiPPd3
Alex-ID
agm005750130
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.49
ų
Cell a
4.2145
Å
Cell b
5.3564
Å
Cell c
7.4153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPPd3
Li
2.00 · 20.0%
P
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.4905
eV/atom
Corrected total energy
-50.7092
eV
Raw total energy
-50.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
5.0231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1427_spg63

Decomposition

Li3(P3Pd10)2 LiPPd2 Li2PPd3

Computed at

2023-07-04 14:31:02.224949

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: agm005750130).

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 agm005750130
data_agm005750130
_cell_length_a     4.21454
_cell_length_b     5.35635
_cell_length_c     7.41531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.64586
_cell_volume       154.49155
_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 0.84077 0.68483 0.25000 1.00000
  Li2 Li 0.15923 0.31517 0.75000 1.00000
  P1 P 0.52952 0.05367 0.25000 1.00000
  P2 P 0.47048 0.94633 0.75000 1.00000
  Pd1 Pd 0.64383 0.28327 0.97186 1.00000
  Pd2 Pd 0.35617 0.71673 0.02814 1.00000
  Pd3 Pd 0.64383 0.28327 0.52814 1.00000
  Pd4 Pd 0.35617 0.71673 0.47186 1.00000
  Pd5 Pd 0.13230 0.26284 0.25000 1.00000
  Pd6 Pd 0.86770 0.73716 0.75000 1.00000
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