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LiFeP2O7

Alexandria ALEX

Alex-ID: agm005222693 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiFeP2O7
Alex-ID
agm005222693
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.22
ų
Cell a
5.0535
Å
Cell b
6.7014
Å
Cell c
8.3669
Å
α angle
68.33
°
β angle
88.49
°
γ angle
88.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeP2O7
Li
2.00 · 9.1%
Fe
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-2.4363
eV/atom
Corrected total energy
-165.4057
eV
Raw total energy
-150.1076
eV

Electronic Structure

Indirect band gap
2.1758
eV
Direct band gap
2.1786
eV
DOS at Fermi level
0.0000
Total magnetisation
-6.0943
μB

Additional Information

Prototype ID

ABC2D7_150_spg1

Decomposition

LiFeP2O7

Computed at

2023-05-09 02:22:34.954259

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: agm005222693).

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 agm005222693
data_agm005222693
_cell_length_a     5.05347
_cell_length_b     6.70138
_cell_length_c     8.36694
_cell_angle_alpha  68.33038
_cell_angle_beta   88.48543
_cell_angle_gamma  88.87594
_cell_volume       263.21674
_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 0.26996 0.82108 0.00509 1.00000
  Li2 Li 0.83487 0.07750 0.46621 1.00000
  Fe1 Fe 0.75308 0.79484 0.26863 1.00000
  Fe2 Fe 0.24397 0.23083 0.72406 1.00000
  P1 P 0.27423 0.45923 0.31077 1.00000
  P2 P 0.72118 0.56023 0.67857 1.00000
  P3 P 0.24305 0.11805 0.16687 1.00000
  P4 P 0.75788 0.88825 0.83792 1.00000
  O1 O 0.29054 0.35759 0.16151 1.00000
  O2 O 0.91044 0.37108 0.74149 1.00000
  O3 O 0.09330 0.65678 0.22939 1.00000
  O4 O 0.05305 0.93604 0.79667 1.00000
  O5 O 0.16014 0.28322 0.47173 1.00000
  O6 O 0.55839 0.52130 0.32866 1.00000
  O7 O 0.27946 0.13204 0.98266 1.00000
  O8 O 0.81583 0.74500 0.51377 1.00000
  O9 O 0.44189 0.96572 0.29011 1.00000
  O10 O 0.95462 0.06446 0.23347 1.00000
  O11 O 0.57986 0.04880 0.70328 1.00000
  O12 O 0.66986 0.85188 0.02282 1.00000
  O13 O 0.71341 0.65534 0.83037 1.00000
  O14 O 0.43730 0.49374 0.66974 1.00000
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