Fe3Sb(PO4)4

Alexandria ALEX

Alex-ID: agm005269403 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Fe3Sb(PO4)4

Alex-ID

agm005269403

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

303.30

Å³

Cell a

6.0558

Cell b

4.9516

Cell c

10.1175

α angle

88.64

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe3Sb(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0659

eV/atom

Formation energy

-2.3342

eV/atom

Corrected total energy

-186.5011

Raw total energy

-167.0655

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0050

DOS at Fermi level

2.7444

Total magnetisation

13.9124

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

Fe3(P2O7)2 SbPO4 Fe(SbO3)2

Computed at

2023-05-09 22:31:42.447741

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: agm005269403).

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 agm005269403
data_agm005269403
_cell_length_a     6.05575
_cell_length_b     4.95162
_cell_length_c     10.11748
_cell_angle_alpha  88.64026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.29526
_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 0.50000 0.55445 0.77258 1.00000
  Fe2 Fe 0.00000 0.45489 0.22050 1.00000
  Fe3 Fe 0.00000 0.04833 0.72616 1.00000
  Sb1 Sb 0.50000 0.94796 0.28157 1.00000
  P1 P 0.00000 0.90721 0.41176 1.00000
  P2 P 0.00000 0.59288 0.89855 1.00000
  P3 P 0.50000 0.38734 0.09003 1.00000
  P4 P 0.50000 0.11278 0.60217 1.00000
  O1 O 0.00000 0.85446 0.56132 1.00000
  O2 O 0.19823 0.75197 0.34284 1.00000
  O3 O 0.80177 0.75197 0.34284 1.00000
  O4 O 0.50000 0.80542 0.62143 1.00000
  O5 O 0.50000 0.69162 0.11954 1.00000
  O6 O 0.19982 0.74027 0.82471 1.00000
  O7 O 0.80018 0.74027 0.82471 1.00000
  O8 O 0.00000 0.64737 0.04506 1.00000
  O9 O 0.50000 0.35351 0.94087 1.00000
  O10 O 0.69798 0.23433 0.16117 1.00000
  O11 O 0.30202 0.23433 0.16117 1.00000
  O12 O 0.00000 0.28933 0.87196 1.00000
  O13 O 0.00000 0.20538 0.37859 1.00000
  O14 O 0.69974 0.25060 0.67361 1.00000
  O15 O 0.30026 0.25060 0.67361 1.00000
  O16 O 0.50000 0.19274 0.45326 1.00000

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