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LiFePO4

Alexandria ALEX

Alex-ID: agm003281189 · Space group: Cc (#9)

Basic Information

Formula
LiFePO4
Alex-ID
agm003281189
Elements
4
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
204.13
ų
Cell a
5.0648
Å
Cell b
5.1845
Å
Cell c
8.9114
Å
α angle
89.37
°
β angle
88.71
°
γ angle
60.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFePO4
Li
2.00 · 14.3%
Fe
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.4930
eV/atom
Corrected total energy
-106.1410
eV
Raw total energy
-95.0567
eV

Electronic Structure

Indirect band gap
3.3565
eV
Direct band gap
3.4141
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_509_spg9

Decomposition

LiFePO4

Computed at

2022-01-14 00:41:10

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: agm003281189).

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 agm003281189
data_agm003281189
_cell_length_a     5.06478
_cell_length_b     5.18453
_cell_length_c     8.91137
_cell_angle_alpha  89.37214
_cell_angle_beta   88.71452
_cell_angle_gamma  60.76118
_cell_volume       204.13418
_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 0.26305 0.40374 0.96877 1.00000
  Li2 Li 0.66680 0.59626 0.46877 1.00000
  Fe1 Fe 0.27329 0.38714 0.66617 1.00000
  Fe2 Fe 0.66042 0.61286 0.16617 1.00000
  P1 P 0.32615 0.27870 0.31407 1.00000
  P2 P 0.60485 0.72130 0.81407 1.00000
  O1 O 0.98674 0.36864 0.31745 1.00000
  O2 O 0.35537 0.63136 0.81745 1.00000
  O3 O 0.39909 0.40979 0.45438 1.00000
  O4 O 0.80888 0.59021 0.95438 1.00000
  O5 O 0.40450 0.40006 0.16900 1.00000
  O6 O 0.80456 0.59994 0.66900 1.00000
  O7 O 0.51421 0.93660 0.31928 1.00000
  O8 O 0.45081 0.06340 0.81928 1.00000
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