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LiFePCO7

Alexandria ALEX

Alex-ID: agm005228548 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiFePCO7
Alex-ID
agm005228548
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.32
ų
Cell a
5.1721
Å
Cell b
6.3285
Å
Cell c
8.9311
Å
α angle
86.96
°
β angle
88.62
°
γ angle
86.51
°

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
0.0792
eV/atom
Formation energy
-2.1259
eV/atom
Corrected total energy
-166.2055
eV
Raw total energy
-150.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
7.0920
Total magnetisation
7.9478
μB

Additional Information

Prototype ID

ABCDE7_10_spg2

Decomposition

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

Computed at

2023-05-09 01:00:43.577627

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: agm005228548).

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 agm005228548
data_agm005228548
_cell_length_a     5.17214
_cell_length_b     6.32849
_cell_length_c     8.93114
_cell_angle_alpha  86.95791
_cell_angle_beta   88.62170
_cell_angle_gamma  86.51438
_cell_volume       291.31717
_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 0.31037 0.53582 0.27406 1.00000
  Li2 Li 0.68963 0.46418 0.72594 1.00000
  Fe1 Fe 0.79413 0.75691 0.14676 1.00000
  Fe2 Fe 0.20587 0.24309 0.85324 1.00000
  P1 P 0.69923 0.26032 0.06933 1.00000
  P2 P 0.30077 0.73968 0.93067 1.00000
  C1 C 0.73360 0.72273 0.42871 1.00000
  C2 C 0.26640 0.27727 0.57129 1.00000
  O1 O 0.53999 0.77065 0.33992 1.00000
  O2 O 0.95718 0.70703 0.35976 1.00000
  O3 O 0.29355 0.30587 0.43199 1.00000
  O4 O 0.68550 0.44729 0.17467 1.00000
  O5 O 0.82985 0.06293 0.14947 1.00000
  O6 O 0.14686 0.67645 0.07786 1.00000
  O7 O 0.41819 0.21677 0.02731 1.00000
  O8 O 0.58181 0.78323 0.97269 1.00000
  O9 O 0.85314 0.32355 0.92214 1.00000
  O10 O 0.31450 0.55271 0.82533 1.00000
  O11 O 0.17015 0.93707 0.85053 1.00000
  O12 O 0.70645 0.69413 0.56801 1.00000
  O13 O 0.46001 0.22935 0.66008 1.00000
  O14 O 0.04282 0.29297 0.64024 1.00000
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