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LiFePCO7

Alexandria ALEX

Alex-ID: agm006209587 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiFePCO7
Alex-ID
agm006209587
Elements
5
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.35
ų
Cell a
6.3125
Å
Cell b
5.2118
Å
Cell c
9.5006
Å
α angle
95.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-2.1264
eV/atom
Corrected total energy
-166.2163
eV
Raw total energy
-150.9182
eV

Electronic Structure

Indirect band gap
0.2701
eV
Direct band gap
0.3160
eV
DOS at Fermi level
1.4572
Total magnetisation
12.0794
μB

Additional Information

Prototype ID

ABCDE7_16_spg11

Decomposition

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

Computed at

2024-01-29 04:39:49

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: agm006209587).

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 agm006209587
data_agm006209587
_cell_length_a     6.31252
_cell_length_b     5.21176
_cell_length_c     9.50062
_cell_angle_alpha  95.05634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.34806
_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
  P1 P 0.25000 0.67976 0.43086 1.00000
  P2 P 0.75000 0.32024 0.56914 1.00000
  C1 C 0.75000 0.71040 0.01627 1.00000
  C2 C 0.25000 0.28960 0.98373 1.00000
  Fe1 Fe 0.75000 0.78542 0.36317 1.00000
  Fe2 Fe 0.25000 0.21458 0.63683 1.00000
  O1 O 0.75000 0.86606 0.92004 1.00000
  O2 O 0.25000 0.53023 0.02156 1.00000
  O3 O 0.75000 0.79696 0.14637 1.00000
  O4 O 0.05842 0.73196 0.33389 1.00000
  O5 O 0.44158 0.73196 0.33389 1.00000
  O6 O 0.75000 0.13865 0.43146 1.00000
  O7 O 0.25000 0.39995 0.47016 1.00000
  O8 O 0.75000 0.60005 0.52984 1.00000
  O9 O 0.25000 0.86135 0.56854 1.00000
  O10 O 0.55842 0.26804 0.66611 1.00000
  O11 O 0.94158 0.26804 0.66611 1.00000
  O12 O 0.25000 0.20304 0.85363 1.00000
  O13 O 0.75000 0.46977 0.97844 1.00000
  O14 O 0.25000 0.13394 0.07996 1.00000
  Li1 Li 0.25000 0.81547 0.17057 1.00000
  Li2 Li 0.75000 0.18453 0.82943 1.00000
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