KFe2(P2O7)2

Alexandria ALEX

Alex-ID: agm020001457 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KFe2(P2O7)2

Alex-ID

agm020001457

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

281.89

Å³

Cell a

4.9548

Cell b

7.1619

Cell c

8.1993

α angle

89.95

β angle

93.76

γ angle

103.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KFe2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0306

eV/atom

Formation energy

-2.4627

eV/atom

Corrected total energy

-160.7976

Raw total energy

-145.4996

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0209

DOS at Fermi level

7.2060

Total magnetisation

11.0899

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

KFeP2O7 FePO4 Fe(PO3)3 FePO6

Computed at

2025-02-27 17:47:15

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: agm020001457).

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 agm020001457
data_agm020001457
_cell_length_a     4.95482
_cell_length_b     7.16193
_cell_length_c     8.19932
_cell_angle_alpha  89.94860
_cell_angle_beta   93.76367
_cell_angle_gamma  103.82314
_cell_volume       281.89226
_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
  K1 K 0.45043 0.99875 0.00799 1.00000
  Fe1 Fe 0.99880 0.49805 0.00061 1.00000
  Fe2 Fe 0.49951 0.00024 0.50145 1.00000
  P1 P 0.50883 0.38827 0.25207 1.00000
  P2 P 0.49100 0.61257 0.75041 1.00000
  P3 P 0.88432 0.76502 0.30298 1.00000
  P4 P 0.11307 0.23571 0.69829 1.00000
  O1 O 0.67560 0.34672 0.10979 1.00000
  O2 O 0.32370 0.65255 0.89285 1.00000
  O3 O 0.28439 0.44509 0.63890 1.00000
  O4 O 0.71493 0.55541 0.36341 1.00000
  O5 O 0.69592 0.90548 0.31689 1.00000
  O6 O 0.29991 0.09413 0.68381 1.00000
  O7 O 0.57522 0.78992 0.64762 1.00000
  O8 O 0.42276 0.21005 0.35378 1.00000
  O9 O 0.25842 0.46297 0.18933 1.00000
  O10 O 0.74154 0.53763 0.81251 1.00000
  O11 O 0.05182 0.25667 0.87819 1.00000
  O12 O 0.94838 0.74243 0.12388 1.00000
  O13 O 0.85461 0.18266 0.58168 1.00000
  O14 O 0.14284 0.81967 0.41958 1.00000

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