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HEAS Data Platform · Materials Science Database

Li5Fe3PdO8

Alexandria ALEX

Alex-ID: agm008953786 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li5Fe3PdO8
Alex-ID
agm008953786
Elements
4
Sites
68
Space group
P4_332 (#212)
Crystal system
cubic
Volume
651.00
ų
Cell a
8.6668
Å
Cell b
8.6668
Å
Cell c
8.6668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe3PdO8
Li
20.00 · 29.4%
Fe
12.00 · 17.6%
Pd
4.00 · 5.9%
O
32.00 · 47.1%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-1.8038
eV/atom
Corrected total energy
-441.9206
eV
Raw total energy
-386.6513
eV

Electronic Structure

Indirect band gap
0.9233
eV
Direct band gap
0.9233
eV
DOS at Fermi level
-0.4455
Total magnetisation
68.0000
μB

Additional Information

Prototype ID

AB3C5D8_1_spg96

Decomposition

Li2PdO2 LiFeO2

Computed at

2024-08-07 01:39:06.575305

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: agm008953786).

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 agm008953786
data_agm008953786
_cell_length_a     8.66683
_cell_length_b     8.66683
_cell_length_c     8.66683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       651.00033
_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 0.64640 0.87500 0.89640 1.00000
  Li2 Li 0.62500 0.10360 0.14640 1.00000
  Li3 Li 0.60360 0.35360 0.37500 1.00000
  Li4 Li 0.80216 0.30216 0.19784 1.00000
  Li5 Li 0.69784 0.69784 0.69784 1.00000
  Li6 Li 0.89640 0.64640 0.87500 1.00000
  Li7 Li 0.87500 0.89640 0.64640 1.00000
  Li8 Li 0.85360 0.12500 0.39640 1.00000
  Li9 Li 0.05216 0.94784 0.44784 1.00000
  Li10 Li 0.94784 0.44784 0.05216 1.00000
  Li11 Li 0.14640 0.62500 0.10360 1.00000
  Li12 Li 0.12500 0.39640 0.85360 1.00000
  Li13 Li 0.10360 0.14640 0.62500 1.00000
  Li14 Li 0.30216 0.19784 0.80216 1.00000
  Li15 Li 0.19784 0.80216 0.30216 1.00000
  Li16 Li 0.39640 0.85360 0.12500 1.00000
  Li17 Li 0.37500 0.60360 0.35360 1.00000
  Li18 Li 0.35360 0.37500 0.60360 1.00000
  Li19 Li 0.55216 0.55216 0.55216 1.00000
  Li20 Li 0.44784 0.05216 0.94784 1.00000
  Fe1 Fe 0.62500 0.87295 0.37705 1.00000
  Fe2 Fe 0.62705 0.62295 0.12500 1.00000
  Fe3 Fe 0.62295 0.12500 0.62705 1.00000
  Fe4 Fe 0.87705 0.87500 0.12705 1.00000
  Fe5 Fe 0.87500 0.12705 0.87705 1.00000
  Fe6 Fe 0.87295 0.37705 0.62500 1.00000
  Fe7 Fe 0.12705 0.87705 0.87500 1.00000
  Fe8 Fe 0.12500 0.62705 0.62295 1.00000
  Fe9 Fe 0.12295 0.37500 0.37295 1.00000
  Fe10 Fe 0.37295 0.12295 0.37500 1.00000
  Fe11 Fe 0.37705 0.62500 0.87295 1.00000
  Fe12 Fe 0.37500 0.37295 0.12295 1.00000
  Pd1 Pd 0.62500 0.37500 0.87500 1.00000
  Pd2 Pd 0.87500 0.62500 0.37500 1.00000
  Pd3 Pd 0.12500 0.12500 0.12500 1.00000
  Pd4 Pd 0.37500 0.87500 0.62500 1.00000
  O1 O 0.61129 0.63852 0.88701 1.00000
  O2 O 0.61299 0.38871 0.13852 1.00000
  O3 O 0.61680 0.11680 0.38320 1.00000
  O4 O 0.63852 0.88701 0.61129 1.00000
  O5 O 0.61148 0.63871 0.36299 1.00000
  O6 O 0.63871 0.36299 0.61148 1.00000
  O7 O 0.63320 0.86680 0.13320 1.00000
  O8 O 0.63701 0.11148 0.86129 1.00000
  O9 O 0.86129 0.63701 0.11148 1.00000
  O10 O 0.86299 0.88852 0.36129 1.00000
  O11 O 0.86680 0.13320 0.63320 1.00000
  O12 O 0.88852 0.36129 0.86299 1.00000
  O13 O 0.86148 0.11299 0.11129 1.00000
  O14 O 0.88320 0.88320 0.88320 1.00000
  O15 O 0.88871 0.36148 0.38701 1.00000
  O16 O 0.88701 0.61129 0.63852 1.00000
  O17 O 0.11129 0.86148 0.11299 1.00000
  O18 O 0.11299 0.11129 0.86148 1.00000
  O19 O 0.11680 0.38320 0.61680 1.00000
  O20 O 0.13852 0.61299 0.38871 1.00000
  O21 O 0.11148 0.86129 0.63701 1.00000
  O22 O 0.13871 0.13701 0.38852 1.00000
  O23 O 0.13320 0.63320 0.86680 1.00000
  O24 O 0.13701 0.38852 0.13871 1.00000
  O25 O 0.36129 0.86299 0.88852 1.00000
  O26 O 0.36299 0.61148 0.63871 1.00000
  O27 O 0.36680 0.36680 0.36680 1.00000
  O28 O 0.38852 0.13871 0.13701 1.00000
  O29 O 0.36148 0.38701 0.88871 1.00000
  O30 O 0.38871 0.13852 0.61299 1.00000
  O31 O 0.38320 0.61680 0.11680 1.00000
  O32 O 0.38701 0.88871 0.36148 1.00000
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