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Li2FePd4

Alexandria ALEX

Alex-ID: agm005992971 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2FePd4
Alex-ID
agm005992971
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.13
ų
Cell a
5.1168
Å
Cell b
5.1168
Å
Cell c
5.1168
Å
α angle
109.16
°
β angle
109.63
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FePd4
Li
2.00 · 28.6%
Fe
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-34.0217
eV
Raw total energy
-34.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0712
Total magnetisation
4.1496
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

FePd2 LiPd

Computed at

2023-10-13 17:45:40

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: agm005992971).

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 agm005992971
data_agm005992971
_cell_length_a     5.11684
_cell_length_b     5.11684
_cell_length_c     5.11684
_cell_angle_alpha  109.15628
_cell_angle_beta   109.62892
_cell_angle_gamma  109.62893
_cell_volume       103.12708
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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