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Fe9PO12

Alexandria ALEX

Alex-ID: agm005229631 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Fe9PO12
Alex-ID
agm005229631
Elements
3
Sites
22
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
247.84
ų
Cell a
13.8038
Å
Cell b
13.8038
Å
Cell c
3.0892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe9PO12
Fe
9.00 · 40.9%
P
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-1.6736
eV/atom
Corrected total energy
-177.8913
eV
Raw total energy
-144.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
2.0710
Total magnetisation
26.5665
μB

Additional Information

Prototype ID

AB9C12_5_spg38

Decomposition

Fe3(PO4)2 Fe3O4 FeO

Computed at

2023-05-09 04:58:55.162618

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: agm005229631).

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 agm005229631
data_agm005229631
_cell_length_a     13.80380
_cell_length_b     13.80380
_cell_length_c     3.08923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.10009
_cell_volume       247.83637
_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 0.50712 0.49288 0.00000 1.00000
  Fe2 Fe 0.67124 0.32876 0.00000 1.00000
  Fe3 Fe 0.32302 0.67698 0.00000 1.00000
  Fe4 Fe 0.32943 0.15199 0.50000 1.00000
  Fe5 Fe 0.66764 0.83647 0.50000 1.00000
  Fe6 Fe 0.16353 0.33236 0.50000 1.00000
  Fe7 Fe 0.84801 0.67057 0.50000 1.00000
  Fe8 Fe 0.99992 0.00008 0.00000 1.00000
  Fe9 Fe 0.20643 0.79357 0.50000 1.00000
  P1 P 0.79696 0.20304 0.50000 1.00000
  O1 O 0.43289 0.09747 0.50000 1.00000
  O2 O 0.60845 0.95233 0.50000 1.00000
  O3 O 0.04767 0.39155 0.50000 1.00000
  O4 O 0.90253 0.56711 0.50000 1.00000
  O5 O 0.26599 0.27013 0.50000 1.00000
  O6 O 0.72987 0.73401 0.50000 1.00000
  O7 O 0.40089 0.59911 0.00000 1.00000
  O8 O 0.58349 0.41651 0.00000 1.00000
  O9 O 0.92272 0.07728 0.00000 1.00000
  O10 O 0.07626 0.92374 0.00000 1.00000
  O11 O 0.76742 0.23258 0.00000 1.00000
  O12 O 0.24853 0.75147 0.00000 1.00000
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