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Fe3(PO8)2

Alexandria ALEX

Alex-ID: agm005278175 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Fe3(PO8)2
Alex-ID
agm005278175
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.05
ų
Cell a
8.2106
Å
Cell b
8.2106
Å
Cell c
4.6383
Å
α angle
66.38
°
β angle
66.38
°
γ angle
87.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(PO8)2
Fe
3.00 · 14.3%
P
2.00 · 9.5%
O
16.00 · 76.2%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-1.6178
eV/atom
Corrected total energy
-149.5129
eV
Raw total energy
-130.0772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.7851
Total magnetisation
9.9997
μB

Additional Information

Prototype ID

A2B3C16_15_spg12

Decomposition

FeO4 FePO6

Computed at

2023-05-08 20:06:27.217144

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: agm005278175).

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 agm005278175
data_agm005278175
_cell_length_a     8.21055
_cell_length_b     8.21055
_cell_length_c     4.63825
_cell_angle_alpha  66.37973
_cell_angle_beta   66.37973
_cell_angle_gamma  87.33593
_cell_volume       260.04815
_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 0.36826 0.63174 0.00000 1.00000
  Fe3 Fe 0.63174 0.36826 0.00000 1.00000
  P1 P 0.67697 0.67697 0.21826 1.00000
  P2 P 0.32303 0.32303 0.78174 1.00000
  O1 O 0.83104 0.83104 0.04081 1.00000
  O2 O 0.16896 0.16896 0.95919 1.00000
  O3 O 0.60902 0.60902 0.62553 1.00000
  O4 O 0.39098 0.39098 0.37447 1.00000
  O5 O 0.74721 0.52027 0.11916 1.00000
  O6 O 0.52027 0.74721 0.11916 1.00000
  O7 O 0.25279 0.47973 0.88084 1.00000
  O8 O 0.47973 0.25279 0.88084 1.00000
  O9 O 0.20114 0.93169 0.63646 1.00000
  O10 O 0.93169 0.20114 0.63646 1.00000
  O11 O 0.79886 0.06831 0.36354 1.00000
  O12 O 0.06831 0.79886 0.36354 1.00000
  O13 O 0.87852 0.34605 0.66764 1.00000
  O14 O 0.34605 0.87852 0.66764 1.00000
  O15 O 0.12148 0.65395 0.33236 1.00000
  O16 O 0.65395 0.12148 0.33236 1.00000
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