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Li4Pm3Pd4

Alexandria ALEX

Alex-ID: agm005702002 · Space group: Immm (#71)

Basic Information

Formula
Li4Pm3Pd4
Alex-ID
agm005702002
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.35
ų
Cell a
4.0765
Å
Cell b
7.5328
Å
Cell c
8.3565
Å
α angle
116.79
°
β angle
104.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pm3Pd4
Li
4.00 · 36.4%
Pm
3.00 · 27.3%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.5306
eV/atom
Corrected total energy
-48.5155
eV
Raw total energy
-48.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li15Pd4 LiPmPd PmPd

Computed at

2023-06-29 20:42:11.165667

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: agm005702002).

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 agm005702002
data_agm005702002
_cell_length_a     4.07655
_cell_length_b     7.53282
_cell_length_c     8.35652
_cell_angle_alpha  116.78958
_cell_angle_beta   104.11766
_cell_angle_gamma  90.00000
_cell_volume       220.35149
_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 0.32436 0.13413 0.64872 1.00000
  Li2 Li 0.67564 0.48542 0.35128 1.00000
  Li3 Li 0.67564 0.86587 0.35128 1.00000
  Li4 Li 0.32436 0.51458 0.64872 1.00000
  Pm1 Pm 0.12419 0.12419 0.24838 1.00000
  Pm2 Pm 0.87581 0.87581 0.75162 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.22067 0.72067 0.44134 1.00000
  Pd2 Pd 0.77933 0.27933 0.55866 1.00000
  Pd3 Pd 0.50000 0.80667 0.00000 1.00000
  Pd4 Pd 0.50000 0.19333 0.00000 1.00000
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