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Li2FePb3O8

Alexandria ALEX

Alex-ID: agm071477566 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li2FePb3O8
Alex-ID
agm071477566
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
761.47
ų
Cell a
9.1317
Å
Cell b
9.1317
Å
Cell c
9.1317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FePb3O8
Li
8.00 · 14.3%
Fe
4.00 · 7.1%
Pb
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-1.4901
eV/atom
Corrected total energy
-335.7707
eV
Raw total energy
-302.3654
eV

Electronic Structure

Indirect band gap
0.5187
eV
Direct band gap
0.5480
eV
DOS at Fermi level
-0.1193
Total magnetisation
0.1895
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

Pb3O4 Li2PbO3 LiFeO2 PbO2

Computed at

2024-09-10 06:50:45.255571

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: agm071477566).

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 agm071477566
data_agm071477566
_cell_length_a     9.13167
_cell_length_b     9.13167
_cell_length_c     9.13167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.46587
_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 0.49952 0.49952 0.49952 1.00000
  Li2 Li 0.24952 0.25048 0.74952 1.00000
  Li3 Li 0.74952 0.24952 0.25048 1.00000
  Li4 Li 0.25048 0.74952 0.24952 1.00000
  Li5 Li 0.00048 0.50048 0.99952 1.00000
  Li6 Li 0.99952 0.00048 0.50048 1.00000
  Li7 Li 0.50048 0.99952 0.00048 1.00000
  Li8 Li 0.75048 0.75048 0.75048 1.00000
  Fe1 Fe 0.12500 0.12500 0.12500 1.00000
  Fe2 Fe 0.37500 0.87500 0.62500 1.00000
  Fe3 Fe 0.62500 0.37500 0.87500 1.00000
  Fe4 Fe 0.87500 0.62500 0.37500 1.00000
  Pb1 Pb 0.86158 0.38842 0.62500 1.00000
  Pb2 Pb 0.38842 0.62500 0.86158 1.00000
  Pb3 Pb 0.61158 0.12500 0.63842 1.00000
  Pb4 Pb 0.88842 0.87500 0.13842 1.00000
  Pb5 Pb 0.13842 0.88842 0.87500 1.00000
  Pb6 Pb 0.63842 0.61158 0.12500 1.00000
  Pb7 Pb 0.87500 0.13842 0.88842 1.00000
  Pb8 Pb 0.37500 0.36158 0.11158 1.00000
  Pb9 Pb 0.62500 0.86158 0.38842 1.00000
  Pb10 Pb 0.11158 0.37500 0.36158 1.00000
  Pb11 Pb 0.12500 0.63842 0.61158 1.00000
  Pb12 Pb 0.36158 0.11158 0.37500 1.00000
  O1 O 0.61161 0.11161 0.38839 1.00000
  O2 O 0.62274 0.36841 0.64701 1.00000
  O3 O 0.12274 0.13159 0.35299 1.00000
  O4 O 0.36841 0.64701 0.62274 1.00000
  O5 O 0.63159 0.14701 0.87726 1.00000
  O6 O 0.64701 0.62274 0.36841 1.00000
  O7 O 0.85299 0.37726 0.86841 1.00000
  O8 O 0.87274 0.39701 0.38159 1.00000
  O9 O 0.37274 0.10299 0.61841 1.00000
  O10 O 0.12726 0.89701 0.11841 1.00000
  O11 O 0.10299 0.61841 0.37274 1.00000
  O12 O 0.11841 0.12726 0.89701 1.00000
  O13 O 0.61841 0.37274 0.10299 1.00000
  O14 O 0.39701 0.38159 0.87274 1.00000
  O15 O 0.38159 0.87274 0.39701 1.00000
  O16 O 0.89701 0.11841 0.12726 1.00000
  O17 O 0.88839 0.88839 0.88839 1.00000
  O18 O 0.63839 0.86161 0.13839 1.00000
  O19 O 0.13839 0.63839 0.86161 1.00000
  O20 O 0.86161 0.13839 0.63839 1.00000
  O21 O 0.60299 0.88159 0.62726 1.00000
  O22 O 0.38839 0.61161 0.11161 1.00000
  O23 O 0.11161 0.38839 0.61161 1.00000
  O24 O 0.36161 0.36161 0.36161 1.00000
  O25 O 0.88159 0.62726 0.60299 1.00000
  O26 O 0.37726 0.86841 0.85299 1.00000
  O27 O 0.87726 0.63159 0.14701 1.00000
  O28 O 0.13159 0.35299 0.12274 1.00000
  O29 O 0.86841 0.85299 0.37726 1.00000
  O30 O 0.14701 0.87726 0.63159 1.00000
  O31 O 0.35299 0.12274 0.13159 1.00000
  O32 O 0.62726 0.60299 0.88159 1.00000
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