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LiFeP2O7

Alexandria ALEX

Alex-ID: agm005254871 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiFeP2O7
Alex-ID
agm005254871
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
318.81
ų
Cell a
9.1617
Å
Cell b
9.1617
Å
Cell c
8.6730
Å
α angle
54.76
°
β angle
54.76
°
γ angle
33.27
°

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
0.1696
eV/atom
Formation energy
-2.4013
eV/atom
Corrected total energy
-164.6352
eV
Raw total energy
-149.3372
eV

Electronic Structure

Indirect band gap
0.8469
eV
Direct band gap
0.9063
eV
DOS at Fermi level
-0.0615
Total magnetisation
5.9626
μB

Additional Information

Prototype ID

ABC2D7_249_spg9

Decomposition

LiFeP2O7

Computed at

2023-05-09 05:23:34.215435

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: agm005254871).

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 agm005254871
data_agm005254871
_cell_length_a     9.16174
_cell_length_b     9.16174
_cell_length_c     8.67301
_cell_angle_alpha  54.75822
_cell_angle_beta   54.75822
_cell_angle_gamma  33.26838
_cell_volume       318.80844
_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 0.99319 0.59362 0.83883 1.00000
  Li2 Li 0.59362 0.99319 0.33883 1.00000
  Fe1 Fe 0.05727 0.94693 0.51186 1.00000
  Fe2 Fe 0.94693 0.05727 0.01186 1.00000
  P1 P 0.23056 0.56336 0.36957 1.00000
  P2 P 0.56336 0.23056 0.86957 1.00000
  P3 P 0.44314 0.75444 0.11461 1.00000
  P4 P 0.75444 0.44314 0.61461 1.00000
  O1 O 0.31494 0.87517 0.28121 1.00000
  O2 O 0.48890 0.50234 0.22351 1.00000
  O3 O 0.31004 0.32043 0.93856 1.00000
  O4 O 0.24116 0.95460 0.98442 1.00000
  O5 O 0.71024 0.64256 0.00385 1.00000
  O6 O 0.32043 0.31004 0.43856 1.00000
  O7 O 0.95460 0.24116 0.48442 1.00000
  O8 O 0.66334 0.13715 0.03653 1.00000
  O9 O 0.87517 0.31494 0.78121 1.00000
  O10 O 0.50234 0.48890 0.72351 1.00000
  O11 O 0.80805 0.99964 0.75244 1.00000
  O12 O 0.13715 0.66334 0.53653 1.00000
  O13 O 0.99964 0.80805 0.25244 1.00000
  O14 O 0.64256 0.71024 0.50385 1.00000
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