Fe3(P2O7)2

Alexandria ALEX

Alex-ID: agm005246543 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe3(P2O7)2

Alex-ID

agm005246543

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

291.65

Å³

Cell a

5.9889

Cell b

6.8978

Cell c

7.6634

α angle

80.58

β angle

71.95

γ angle

76.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe3(P2O7)2

3.00 · 14.3%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.1371

eV/atom

Formation energy

-2.3375

eV/atom

Corrected total energy

-165.5291

Raw total energy

-147.4980

Electronic Structure

Indirect band gap

1.5660

Direct band gap

1.5972

DOS at Fermi level

-0.0001

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

A3B4C14_0_spg2

Decomposition

Fe3(P2O7)2

Computed at

2023-05-08 22:48:20.511937

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: agm005246543).

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 agm005246543
data_agm005246543
_cell_length_a     5.98894
_cell_length_b     6.89776
_cell_length_c     7.66342
_cell_angle_alpha  80.58056
_cell_angle_beta   71.94815
_cell_angle_gamma  76.88219
_cell_volume       291.64783
_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
  Fe1 Fe 0.74559 0.54407 0.66397 1.00000
  Fe2 Fe 0.25441 0.45593 0.33603 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.21621 0.68799 0.69138 1.00000
  P2 P 0.36658 0.31025 0.92066 1.00000
  P3 P 0.63342 0.68975 0.07934 1.00000
  P4 P 0.78379 0.31201 0.30862 1.00000
  O1 O 0.47782 0.68362 0.57624 1.00000
  O2 O 0.73973 0.84790 0.12200 1.00000
  O3 O 0.91317 0.39916 0.42244 1.00000
  O4 O 0.26027 0.15210 0.87800 1.00000
  O5 O 0.08683 0.60084 0.57756 1.00000
  O6 O 0.34057 0.30858 0.12593 1.00000
  O7 O 0.07886 0.88420 0.75876 1.00000
  O8 O 0.21542 0.52960 0.87019 1.00000
  O9 O 0.92114 0.11580 0.24124 1.00000
  O10 O 0.52218 0.31638 0.42376 1.00000
  O11 O 0.65943 0.69142 0.87407 1.00000
  O12 O 0.62907 0.30881 0.80278 1.00000
  O13 O 0.78458 0.47040 0.12981 1.00000
  O14 O 0.37093 0.69119 0.19722 1.00000

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