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Fe(PO3)4

Alexandria ALEX

Alex-ID: agm005260095 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Fe(PO3)4
Alex-ID
agm005260095
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
486.30
ų
Cell a
8.5093
Å
Cell b
8.5093
Å
Cell c
7.6325
Å
α angle
79.87
°
β angle
79.87
°
γ angle
112.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(PO3)4
Fe
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-2.3745
eV/atom
Corrected total energy
-259.9330
eV
Raw total energy
-237.6121
eV

Electronic Structure

Indirect band gap
0.2639
eV
Direct band gap
0.2639
eV
DOS at Fermi level
4.6689
Total magnetisation
12.1640
μB

Additional Information

Prototype ID

AB4C12_16_spg15

Decomposition

Fe(PO3)3 P2O5 O2

Computed at

2024-10-14 03:54:28

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: agm005260095).

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 agm005260095
data_agm005260095
_cell_length_a     8.50929
_cell_length_b     8.50929
_cell_length_c     7.63251
_cell_angle_alpha  79.87329
_cell_angle_beta   79.87329
_cell_angle_gamma  112.02955
_cell_volume       486.30189
_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 0.87013 0.12987 0.75000 1.00000
  Fe2 Fe 0.12987 0.87013 0.25000 1.00000
  P1 P 0.58723 0.25483 0.61515 1.00000
  P2 P 0.74517 0.41277 0.88485 1.00000
  P3 P 0.05269 0.20876 0.31569 1.00000
  P4 P 0.25483 0.58723 0.11515 1.00000
  P5 P 0.41277 0.74517 0.38485 1.00000
  P6 P 0.94731 0.79124 0.68431 1.00000
  P7 P 0.79124 0.94731 0.18431 1.00000
  P8 P 0.20876 0.05269 0.81569 1.00000
  O1 O 0.62109 0.32723 0.07462 1.00000
  O2 O 0.87670 0.12330 0.25000 1.00000
  O3 O 0.12330 0.87670 0.75000 1.00000
  O4 O 0.11288 0.64587 0.17955 1.00000
  O5 O 0.00929 0.26678 0.48552 1.00000
  O6 O 0.16911 0.37918 0.14532 1.00000
  O7 O 0.35413 0.88712 0.32045 1.00000
  O8 O 0.09152 0.14824 0.82088 1.00000
  O9 O 0.14824 0.09152 0.32088 1.00000
  O10 O 0.38657 0.61343 0.25000 1.00000
  O11 O 0.37891 0.67277 0.92538 1.00000
  O12 O 0.32723 0.62109 0.57462 1.00000
  O13 O 0.26678 0.00929 0.98552 1.00000
  O14 O 0.62082 0.83089 0.35468 1.00000
  O15 O 0.37918 0.16911 0.64532 1.00000
  O16 O 0.99071 0.73322 0.51448 1.00000
  O17 O 0.67277 0.37891 0.42538 1.00000
  O18 O 0.73322 0.99071 0.01448 1.00000
  O19 O 0.61343 0.38657 0.75000 1.00000
  O20 O 0.85176 0.90848 0.67912 1.00000
  O21 O 0.90848 0.85176 0.17912 1.00000
  O22 O 0.64587 0.11288 0.67955 1.00000
  O23 O 0.83089 0.62082 0.85468 1.00000
  O24 O 0.88712 0.35413 0.82045 1.00000
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