Fe7(PO5)4

Alexandria ALEX

Alex-ID: agm005237144 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe7(PO5)4

Alex-ID

agm005237144

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

363.42

Å³

Cell a

7.3216

Cell b

7.3964

Cell c

7.6011

α angle

90.03

β angle

91.53

γ angle

117.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe7(PO5)4

7.00 · 22.6%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0373

eV/atom

Formation energy

-2.2471

eV/atom

Corrected total energy

-249.7014

Raw total energy

-216.5246

Electronic Structure

Indirect band gap

0.9912

Direct band gap

1.0029

DOS at Fermi level

-0.0580

Total magnetisation

32.0067

μB

Additional Information

Prototype ID

A4B7C20_0_spg2

Decomposition

Fe3(PO4)2 FePO4 Fe2O3

Computed at

2023-05-15 11:53:24.954061

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: agm005237144).

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 agm005237144
data_agm005237144
_cell_length_a     7.32163
_cell_length_b     7.39641
_cell_length_c     7.60111
_cell_angle_alpha  90.02971
_cell_angle_beta   91.53347
_cell_angle_gamma  117.95719
_cell_volume       363.42125
_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 0.75512 0.74326 0.74523 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.72510 0.23217 0.22457 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.24488 0.25674 0.25477 1.00000
  Fe6 Fe 0.27490 0.76783 0.77543 1.00000
  Fe7 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00220 0.74848 0.12652 1.00000
  P2 P 0.48900 0.75349 0.37804 1.00000
  P3 P 0.51100 0.24651 0.62196 1.00000
  P4 P 0.99780 0.25152 0.87348 1.00000
  O1 O 0.00544 0.74308 0.63700 1.00000
  O2 O 0.93439 0.05701 0.75726 1.00000
  O3 O 0.69354 0.30620 0.49505 1.00000
  O4 O 0.93740 0.56490 0.25271 1.00000
  O5 O 0.99456 0.25692 0.36300 1.00000
  O6 O 0.80698 0.70509 0.00897 1.00000
  O7 O 0.68031 0.77945 0.49205 1.00000
  O8 O 0.50477 0.29156 0.14648 1.00000
  O9 O 0.54236 0.94899 0.27841 1.00000
  O10 O 0.82214 0.22208 0.99155 1.00000
  O11 O 0.58236 0.42676 0.75538 1.00000
  O12 O 0.41764 0.57324 0.24462 1.00000
  O13 O 0.45764 0.05101 0.72159 1.00000
  O14 O 0.17786 0.77792 0.00845 1.00000
  O15 O 0.49523 0.70844 0.85352 1.00000
  O16 O 0.31969 0.22055 0.50795 1.00000
  O17 O 0.19302 0.29491 0.99103 1.00000
  O18 O 0.06260 0.43510 0.74729 1.00000
  O19 O 0.30646 0.69380 0.50495 1.00000
  O20 O 0.06561 0.94299 0.24274 1.00000

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