Fe(PO3)3

Alexandria ALEX

Alex-ID: agm005224367 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe(PO3)3

Alex-ID

agm005224367

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

330.72

Å³

Cell a

7.0585

Cell b

7.4120

Cell c

6.5981

α angle

86.60

β angle

89.83

γ angle

73.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0660

eV/atom

Formation energy

-2.4567

eV/atom

Corrected total energy

-202.5059

Raw total energy

-184.3986

Electronic Structure

Indirect band gap

1.9605

Direct band gap

1.9801

DOS at Fermi level

0.0000

Total magnetisation

9.9260

μB

Additional Information

Prototype ID

AB3C9_3_spg2

Decomposition

Fe(PO3)3

Computed at

2023-05-11 00:14:15.066554

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: agm005224367).

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 agm005224367
data_agm005224367
_cell_length_a     7.05851
_cell_length_b     7.41198
_cell_length_c     6.59812
_cell_angle_alpha  86.60367
_cell_angle_beta   89.83118
_cell_angle_gamma  73.70746
_cell_volume       330.71920
_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 0.59432 0.13814 0.14744 1.00000
  Fe2 Fe 0.40568 0.86186 0.85256 1.00000
  P1 P 0.25989 0.55358 0.13155 1.00000
  P2 P 0.89797 0.76344 0.33361 1.00000
  P3 P 0.48315 0.77401 0.35094 1.00000
  P4 P 0.51685 0.22599 0.64906 1.00000
  P5 P 0.10203 0.23656 0.66639 1.00000
  P6 P 0.74011 0.44642 0.86845 1.00000
  O1 O 0.73665 0.31952 0.05507 1.00000
  O2 O 0.33843 0.34476 0.11300 1.00000
  O3 O 0.83034 0.92759 0.17485 1.00000
  O4 O 0.43767 0.92177 0.16983 1.00000
  O5 O 0.04318 0.59182 0.21296 1.00000
  O6 O 0.38723 0.60925 0.30984 1.00000
  O7 O 0.71222 0.66869 0.35701 1.00000
  O8 O 0.58498 0.15426 0.44651 1.00000
  O9 O 0.01831 0.21687 0.46911 1.00000
  O10 O 0.98169 0.78313 0.53089 1.00000
  O11 O 0.41502 0.84574 0.55349 1.00000
  O12 O 0.28778 0.33131 0.64299 1.00000
  O13 O 0.61277 0.39075 0.69016 1.00000
  O14 O 0.95682 0.40818 0.78704 1.00000
  O15 O 0.56233 0.07823 0.83017 1.00000
  O16 O 0.16966 0.07241 0.82515 1.00000
  O17 O 0.66157 0.65524 0.88700 1.00000
  O18 O 0.26335 0.68048 0.94493 1.00000

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