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LiFeP2O7

Alexandria ALEX

Alex-ID: agm005223792 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiFeP2O7
Alex-ID
agm005223792
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
254.98
ų
Cell a
5.4051
Å
Cell b
5.4051
Å
Cell c
9.3530
Å
α angle
78.01
°
β angle
78.01
°
γ angle
99.71
°

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
0.0363
eV/atom
Formation energy
-2.5346
eV/atom
Corrected total energy
-167.5689
eV
Raw total energy
-152.2708
eV

Electronic Structure

Indirect band gap
2.2539
eV
Direct band gap
2.2820
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8959
μB

Additional Information

Prototype ID

ABC2D7_1_spg1

Decomposition

LiFeP2O7

Computed at

2023-05-09 01:09:46.502110

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: agm005223792).

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 agm005223792
data_agm005223792
_cell_length_a     5.40515
_cell_length_b     5.40515
_cell_length_c     9.35300
_cell_angle_alpha  78.01395
_cell_angle_beta   78.01395
_cell_angle_gamma  99.71419
_cell_volume       254.97913
_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 0.72079 0.34804 0.02326 1.00000
  Li2 Li 0.34804 0.72079 0.52326 1.00000
  Fe1 Fe 0.27340 0.63177 0.97828 1.00000
  Fe2 Fe 0.63177 0.27340 0.47828 1.00000
  P1 P 0.20169 0.18621 0.29021 1.00000
  P2 P 0.82277 0.79159 0.20612 1.00000
  P3 P 0.79159 0.82277 0.70612 1.00000
  P4 P 0.18621 0.20169 0.79021 1.00000
  O1 O 0.64245 0.62711 0.36054 1.00000
  O2 O 0.92739 0.08396 0.74872 1.00000
  O3 O 0.28742 0.99038 0.88036 1.00000
  O4 O 0.38484 0.35604 0.64148 1.00000
  O5 O 0.99019 0.70657 0.62391 1.00000
  O6 O 0.70657 0.99019 0.12391 1.00000
  O7 O 0.61013 0.92921 0.61245 1.00000
  O8 O 0.38844 0.09961 0.38466 1.00000
  O9 O 0.35604 0.38484 0.14148 1.00000
  O10 O 0.08396 0.92739 0.24872 1.00000
  O11 O 0.99038 0.28742 0.38036 1.00000
  O12 O 0.62711 0.64245 0.86054 1.00000
  O13 O 0.09961 0.38844 0.88466 1.00000
  O14 O 0.92921 0.61013 0.11245 1.00000
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