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FeP2O7

Alexandria ALEX

Alex-ID: agm005235322 · Space group: P2_1 (#4)

Basic Information

Formula
FeP2O7
Alex-ID
agm005235322
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
281.78
ų
Cell a
8.3300
Å
Cell b
5.0232
Å
Cell c
6.9876
Å
α angle
74.52
°
β angle
90.00
°
γ angle
90.00
°

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
0.0728
eV/atom
Formation energy
-2.3206
eV/atom
Corrected total energy
-154.3918
eV
Raw total energy
-139.0937
eV

Electronic Structure

Indirect band gap
0.1442
eV
Direct band gap
0.2546
eV
DOS at Fermi level
2.7927
Total magnetisation
12.1119
μB

Additional Information

Prototype ID

AB2C7_8_spg4

Decomposition

Fe(PO3)3 FePO4 FePO6

Computed at

2023-05-08 13:58:14.675384

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: agm005235322).

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 agm005235322
data_agm005235322
_cell_length_a     8.32999
_cell_length_b     5.02323
_cell_length_c     6.98762
_cell_angle_alpha  74.51829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.77751
_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 0.99104 0.78917 0.22890 1.00000
  Fe2 Fe 0.49104 0.21083 0.77110 1.00000
  P1 P 0.22652 0.25435 0.39164 1.00000
  P2 P 0.72652 0.74565 0.60836 1.00000
  P3 P 0.80799 0.37668 0.99296 1.00000
  P4 P 0.30799 0.62332 0.00704 1.00000
  O1 O 0.08766 0.44616 0.41274 1.00000
  O2 O 0.16026 0.01394 0.31982 1.00000
  O3 O 0.66026 0.98606 0.68018 1.00000
  O4 O 0.32626 0.15531 0.57749 1.00000
  O5 O 0.92947 0.14058 0.02849 1.00000
  O6 O 0.63642 0.27420 0.98869 1.00000
  O7 O 0.33000 0.45524 0.85616 1.00000
  O8 O 0.58766 0.55384 0.58726 1.00000
  O9 O 0.42947 0.85942 0.97151 1.00000
  O10 O 0.34943 0.42681 0.22492 1.00000
  O11 O 0.82626 0.84469 0.42251 1.00000
  O12 O 0.83000 0.54476 0.14384 1.00000
  O13 O 0.13642 0.72580 0.01131 1.00000
  O14 O 0.84943 0.57319 0.77508 1.00000
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