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FePO4F

Alexandria ALEX

Alex-ID: agm005283958 · Space group: C2/c (#15)

Basic Information

Formula
FePO4F
Alex-ID
agm005283958
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.76
ų
Cell a
5.3648
Å
Cell b
5.3666
Å
Cell c
7.4779
Å
α angle
109.10
°
β angle
109.30
°
γ angle
94.50
°

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
0.1281
eV/atom
Formation energy
-2.2650
eV/atom
Corrected total energy
-101.9624
eV
Raw total energy
-90.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.4701
Total magnetisation
7.9453
μB

Additional Information

Prototype ID

ABCD4_71_spg2

Decomposition

Fe2P3(O3F)3 FePO4 FePO6 FeF3

Computed at

2023-05-06 19:21:17.676004

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: agm005283958).

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 agm005283958
data_agm005283958
_cell_length_a     5.36483
_cell_length_b     5.36663
_cell_length_c     7.47791
_cell_angle_alpha  109.10096
_cell_angle_beta   109.30230
_cell_angle_gamma  94.49710
_cell_volume       187.75879
_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 0.90224 0.59499 0.24907 1.00000
  P2 P 0.09776 0.40501 0.75093 1.00000
  O1 O 0.17447 0.70152 0.90037 1.00000
  O2 O 0.14395 0.21452 0.86886 1.00000
  O3 O 0.80127 0.32776 0.60008 1.00000
  O4 O 0.28992 0.35831 0.63482 1.00000
  O5 O 0.85605 0.78548 0.13114 1.00000
  O6 O 0.19873 0.67224 0.39992 1.00000
  O7 O 0.71008 0.64169 0.36518 1.00000
  O8 O 0.82553 0.29848 0.09963 1.00000
  F1 F 0.67205 0.82962 0.74887 1.00000
  F2 F 0.32795 0.17038 0.25113 1.00000
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