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Li5P7Pd9

Alexandria ALEX

Alex-ID: agm009309723 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Li5P7Pd9
Alex-ID
agm009309723
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
321.29
ų
Cell a
9.7416
Å
Cell b
9.7416
Å
Cell c
3.9094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5P7Pd9
Li
5.00 · 23.8%
P
7.00 · 33.3%
Pd
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5718
eV/atom
Corrected total energy
-106.1814
eV
Raw total energy
-106.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7C9_3_spg174

Decomposition

Li3P4Pd7 Li2P2Pd P2Pd

Computed at

2024-03-06 14:40:43.619124

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: agm009309723).

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 agm009309723
data_agm009309723
_cell_length_a     9.74160
_cell_length_b     9.74160
_cell_length_c     3.90942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.29440
_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 0.21907 0.45598 0.00000 1.00000
  Li2 Li 0.23692 0.78093 0.00000 1.00000
  Li3 Li 0.54402 0.76308 0.00000 1.00000
  Li4 Li 0.66667 0.33333 0.50000 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  P1 P 0.92372 0.38107 0.00000 1.00000
  P2 P 0.45735 0.07628 0.00000 1.00000
  P3 P 0.61893 0.54265 0.00000 1.00000
  P4 P 0.33333 0.66667 0.50000 1.00000
  P5 P 0.21386 0.24346 0.50000 1.00000
  P6 P 0.02960 0.78614 0.50000 1.00000
  P7 P 0.75654 0.97040 0.50000 1.00000
  Pd1 Pd 0.05154 0.54991 0.50000 1.00000
  Pd2 Pd 0.49836 0.94846 0.50000 1.00000
  Pd3 Pd 0.45009 0.50164 0.50000 1.00000
  Pd4 Pd 0.96877 0.23305 0.50000 1.00000
  Pd5 Pd 0.26428 0.03123 0.50000 1.00000
  Pd6 Pd 0.76695 0.73572 0.50000 1.00000
  Pd7 Pd 0.88988 0.61600 0.00000 1.00000
  Pd8 Pd 0.72612 0.11012 0.00000 1.00000
  Pd9 Pd 0.38400 0.27388 0.00000 1.00000
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