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LiFePCO7

Alexandria ALEX

Alex-ID: agm005283053 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiFePCO7
Alex-ID
agm005283053
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.63
ų
Cell a
6.4016
Å
Cell b
5.3498
Å
Cell c
8.5936
Å
α angle
86.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFePCO7
Li
2.00 · 9.1%
Fe
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-2.1198
eV/atom
Corrected total energy
-166.0706
eV
Raw total energy
-150.7725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
11.5121
Total magnetisation
8.0701
μB

Additional Information

Prototype ID

ABCDE7_37_spg4

Decomposition

Li3Fe2(PO4)3 LiFe(CO3)2 FePO6 CO2

Computed at

2023-05-09 01:30:48.214189

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: agm005283053).

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 agm005283053
data_agm005283053
_cell_length_a     6.40164
_cell_length_b     5.34982
_cell_length_c     8.59356
_cell_angle_alpha  86.11417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.63264
_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 0.05884 0.73810 0.20069 1.00000
  Li2 Li 0.55884 0.26190 0.79931 1.00000
  Fe1 Fe 0.24216 0.29287 0.35110 1.00000
  Fe2 Fe 0.74216 0.70713 0.64890 1.00000
  P1 P 0.73698 0.22855 0.43051 1.00000
  P2 P 0.23698 0.77145 0.56949 1.00000
  C1 C 0.25230 0.24265 0.06026 1.00000
  C2 C 0.75230 0.75735 0.93974 1.00000
  O1 O 0.54545 0.29853 0.32903 1.00000
  O2 O 0.23545 0.46150 0.11484 1.00000
  O3 O 0.72786 0.94470 0.83581 1.00000
  O4 O 0.22786 0.05530 0.16419 1.00000
  O5 O 0.43098 0.68619 0.66475 1.00000
  O6 O 0.22462 0.64292 0.41217 1.00000
  O7 O 0.04545 0.70147 0.67097 1.00000
  O8 O 0.73545 0.53850 0.88516 1.00000
  O9 O 0.93098 0.31381 0.33525 1.00000
  O10 O 0.74510 0.94061 0.46980 1.00000
  O11 O 0.29704 0.21095 0.92060 1.00000
  O12 O 0.79704 0.78905 0.07940 1.00000
  O13 O 0.24510 0.05939 0.53020 1.00000
  O14 O 0.72462 0.35708 0.58783 1.00000
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