Li2Fe3(P2O7)2

Alexandria ALEX

Alex-ID: agm006209752 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2Fe3(P2O7)2

Alex-ID

agm006209752

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

265.33

Å³

Cell a

5.6466

Cell b

7.2431

Cell c

7.4075

α angle

74.62

β angle

84.60

γ angle

65.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Fe3(P2O7)2

4.00 · 17.4%

3.00 · 13.0%

14.00 · 60.9%

2.00 · 8.7%

Energy & Stability

Energy above hull

0.0310

eV/atom

Formation energy

-2.5048

eV/atom

Corrected total energy

-177.8801

Raw total energy

-159.8490

Electronic Structure

Indirect band gap

3.7955

Direct band gap

3.8595

DOS at Fermi level

0.0000

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

A2B3C4D14_1_spg2

Decomposition

Li2Fe3(P2O7)2

Computed at

2023-10-28 12:54:17.619670

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: agm006209752).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006209752
data_agm006209752
_cell_length_a     5.64663
_cell_length_b     7.24307
_cell_length_c     7.40749
_cell_angle_alpha  74.61524
_cell_angle_beta   84.59873
_cell_angle_gamma  65.30106
_cell_volume       265.33120
_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 0.78420 0.27810 0.34853 1.00000
  P2 P 0.21580 0.72190 0.65147 1.00000
  P3 P 0.65669 0.70161 0.06510 1.00000
  P4 P 0.34331 0.29839 0.93490 1.00000
  Fe1 Fe 0.18711 0.48621 0.32422 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.81289 0.51379 0.67578 1.00000
  O1 O 0.66663 0.47039 0.16286 1.00000
  O2 O 0.06296 0.65495 0.53777 1.00000
  O3 O 0.38157 0.84838 0.10946 1.00000
  O4 O 0.30676 0.28479 0.14317 1.00000
  O5 O 0.54542 0.26139 0.45820 1.00000
  O6 O 0.61843 0.15162 0.89054 1.00000
  O7 O 0.45458 0.73861 0.54180 1.00000
  O8 O 0.69324 0.71521 0.85683 1.00000
  O9 O 0.04840 0.91209 0.72485 1.00000
  O10 O 0.12570 0.27051 0.84773 1.00000
  O11 O 0.95160 0.08791 0.27515 1.00000
  O12 O 0.87430 0.72949 0.15227 1.00000
  O13 O 0.93704 0.34505 0.46223 1.00000
  O14 O 0.33337 0.52961 0.83714 1.00000
  Li1 Li 0.66429 0.00747 0.69168 1.00000
  Li2 Li 0.33571 0.99253 0.30832 1.00000

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