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Li2FePd4

Alexandria ALEX

Alex-ID: agm003459657 · Space group: P1 (#1)

Basic Information

Formula
Li2FePd4
Alex-ID
agm003459657
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.34
ų
Cell a
6.8675
Å
Cell b
6.5979
Å
Cell c
6.8057
Å
α angle
132.23
°
β angle
99.87
°
γ angle
99.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FePd4
Li
4.00 · 28.6%
Fe
2.00 · 14.3%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-67.8981
eV
Raw total energy
-67.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.9983
Total magnetisation
7.7500
μB

Additional Information

Prototype ID

AB2C4_1442_spg1

Decomposition

FePd2 LiPd

Computed at

2022-02-17 23:11:08.404845

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: agm003459657).

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 agm003459657
data_agm003459657
_cell_length_a     6.86750
_cell_length_b     6.59791
_cell_length_c     6.80572
_cell_angle_alpha  132.23244
_cell_angle_beta   99.87106
_cell_angle_gamma  99.65405
_cell_volume       207.33938
_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 0.63107 0.21771 0.57007 1.00000
  Li2 Li 0.65829 0.75108 0.12334 1.00000
  Li3 Li 0.55005 0.35463 0.30958 1.00000
  Li4 Li 0.14113 0.41664 0.78128 1.00000
  Fe1 Fe 0.12945 0.75160 0.59402 1.00000
  Fe2 Fe 0.14531 0.20179 0.05986 1.00000
  Pd1 Pd 0.86021 0.21492 0.25966 1.00000
  Pd2 Pd 0.37335 0.70608 0.31311 1.00000
  Pd3 Pd 0.89291 0.69098 0.82384 1.00000
  Pd4 Pd 0.80142 0.91021 0.60954 1.00000
  Pd5 Pd 0.22279 0.07990 0.34666 1.00000
  Pd6 Pd 0.45486 0.22238 0.86510 1.00000
  Pd7 Pd 0.47348 0.71809 0.74438 1.00000
  Pd8 Pd 0.91568 0.51400 0.09956 1.00000
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