Navigation

HEAS Data Platform · Materials Science Database

LiFePHO5

Alexandria ALEX

Alex-ID: agm005247323 · Space group: P-1 (#2)

Basic Information

Formula
LiFePHO5
Alex-ID
agm005247323
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.56
ų
Cell a
5.1557
Å
Cell b
5.4291
Å
Cell c
7.2923
Å
α angle
105.27
°
β angle
109.54
°
γ angle
99.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFePHO5
Li
2.00 · 11.1%
Fe
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-2.2582
eV/atom
Corrected total energy
-128.2815
eV
Raw total energy
-115.7926
eV

Electronic Structure

Indirect band gap
1.4048
eV
Direct band gap
1.5266
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9556
μB

Additional Information

Prototype ID

ABCDE5_5_spg2

Decomposition

Fe4P3(HO5)3 FeHO2 Li3PO4 H2O

Computed at

2023-05-07 14:27:20.137800

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: agm005247323).

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 agm005247323
data_agm005247323
_cell_length_a     5.15568
_cell_length_b     5.42911
_cell_length_c     7.29231
_cell_angle_alpha  105.26754
_cell_angle_beta   109.53634
_cell_angle_gamma  99.17886
_cell_volume       178.56403
_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 0.74822 0.39441 0.82773 1.00000
  Li2 Li 0.25178 0.60559 0.17227 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.67254 0.36117 0.23140 1.00000
  P2 P 0.32746 0.63883 0.76860 1.00000
  H1 H 0.35872 0.06592 0.33639 1.00000
  H2 H 0.64128 0.93408 0.66361 1.00000
  O1 O 0.84388 0.04452 0.72973 1.00000
  O2 O 0.72010 0.19962 0.38061 1.00000
  O3 O 0.31030 0.34652 0.65633 1.00000
  O4 O 0.36013 0.25031 0.06417 1.00000
  O5 O 0.88280 0.34822 0.12159 1.00000
  O6 O 0.11720 0.65178 0.87841 1.00000
  O7 O 0.63987 0.74969 0.93583 1.00000
  O8 O 0.68970 0.65348 0.34367 1.00000
  O9 O 0.27990 0.80038 0.61939 1.00000
  O10 O 0.15612 0.95548 0.27027 1.00000
Get direct link