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FeP2O7

Alexandria ALEX

Alex-ID: agm005228210 · Space group: Cc (#9)

Basic Information

Formula
FeP2O7
Alex-ID
agm005228210
Elements
3
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
271.56
ų
Cell a
5.5798
Å
Cell b
5.5798
Å
Cell c
9.1043
Å
α angle
85.77
°
β angle
85.77
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeP2O7
Fe
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-2.2555
eV/atom
Corrected total energy
-153.0894
eV
Raw total energy
-137.7913
eV

Electronic Structure

Indirect band gap
0.1949
eV
Direct band gap
0.2806
eV
DOS at Fermi level
1.1488
Total magnetisation
12.0793
μB

Additional Information

Prototype ID

AB2C7_206_spg9

Decomposition

Fe(PO3)3 FePO4 FePO6

Computed at

2023-05-08 14:24:30.617004

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: agm005228210).

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 agm005228210
data_agm005228210
_cell_length_a     5.57983
_cell_length_b     5.57983
_cell_length_c     9.10426
_cell_angle_alpha  85.76966
_cell_angle_beta   85.76966
_cell_angle_gamma  105.16868
_cell_volume       271.55725
_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 0.33291 0.67412 0.50031 1.00000
  Fe2 Fe 0.67412 0.33291 0.00031 1.00000
  P1 P 0.77043 0.82158 0.19447 1.00000
  P2 P 0.23599 0.17396 0.30497 1.00000
  P3 P 0.82158 0.77043 0.69447 1.00000
  P4 P 0.17396 0.23599 0.80497 1.00000
  O1 O 0.01655 0.70836 0.58967 1.00000
  O2 O 0.71183 0.56388 0.81934 1.00000
  O3 O 0.94853 0.00668 0.77572 1.00000
  O4 O 0.56388 0.71183 0.31934 1.00000
  O5 O 0.28084 0.38275 0.65740 1.00000
  O6 O 0.36590 0.13818 0.88496 1.00000
  O7 O 0.61403 0.83750 0.61478 1.00000
  O8 O 0.83750 0.61403 0.11478 1.00000
  O9 O 0.04487 0.37908 0.90973 1.00000
  O10 O 0.00668 0.94853 0.27572 1.00000
  O11 O 0.37908 0.04487 0.40973 1.00000
  O12 O 0.13818 0.36590 0.38496 1.00000
  O13 O 0.70836 0.01655 0.08967 1.00000
  O14 O 0.38275 0.28084 0.15740 1.00000
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