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FePO4F

Alexandria ALEX

Alex-ID: agm005250128 · Space group: P-1 (#2)

Basic Information

Formula
FePO4F
Alex-ID
agm005250128
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.29
ų
Cell a
4.9843
Å
Cell b
6.6891
Å
Cell c
6.8846
Å
α angle
112.72
°
β angle
85.06
°
γ angle
80.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePO4F
Fe
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-2.1254
eV/atom
Corrected total energy
-100.0075
eV
Raw total energy
-88.9232
eV

Electronic Structure

Indirect band gap
1.1296
eV
Direct band gap
1.1296
eV
DOS at Fermi level
-0.0221
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_992_spg2

Decomposition

Fe2P3(O3F)3 FePO4 FePO6 FeF3

Computed at

2023-05-06 23:41:11.614127

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: agm005250128).

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 agm005250128
data_agm005250128
_cell_length_a     4.98432
_cell_length_b     6.68908
_cell_length_c     6.88460
_cell_angle_alpha  112.72243
_cell_angle_beta   85.05865
_cell_angle_gamma  80.88027
_cell_volume       206.28997
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.52328 0.96455 0.30890 1.00000
  P2 P 0.47672 0.03545 0.69110 1.00000
  O1 O 0.20244 0.14304 0.82892 1.00000
  O2 O 0.39181 0.53504 0.06412 1.00000
  O3 O 0.54377 0.17152 0.53971 1.00000
  O4 O 0.71884 0.95959 0.77525 1.00000
  O5 O 0.60819 0.46496 0.93588 1.00000
  O6 O 0.45623 0.82848 0.46029 1.00000
  O7 O 0.28116 0.04041 0.22475 1.00000
  O8 O 0.79756 0.85696 0.17108 1.00000
  F1 F 0.23452 0.67728 0.74498 1.00000
  F2 F 0.76548 0.32272 0.25502 1.00000
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