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HEAS Data Platform · Materials Science Database

FePHO5

Alexandria ALEX

Alex-ID: agm005251071 · Space group: P-1 (#2)

Basic Information

Formula
FePHO5
Alex-ID
agm005251071
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.61
ų
Cell a
5.3562
Å
Cell b
5.3243
Å
Cell c
7.3754
Å
α angle
106.11
°
β angle
108.73
°
γ angle
98.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePHO5
Fe
2.00 · 12.5%
P
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-1.9789
eV/atom
Corrected total energy
-115.4691
eV
Raw total energy
-102.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.3415
Total magnetisation
7.9325
μB

Additional Information

Prototype ID

ABCD5_20_spg2

Decomposition

FePH2O5 FePO4 FePO6

Computed at

2023-05-07 04:03:46.363164

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: agm005251071).

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 agm005251071
data_agm005251071
_cell_length_a     5.35615
_cell_length_b     5.32432
_cell_length_c     7.37535
_cell_angle_alpha  106.11185
_cell_angle_beta   108.73244
_cell_angle_gamma  98.65646
_cell_volume       184.60728
_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 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66506 0.32812 0.23735 1.00000
  P2 P 0.33494 0.67188 0.76265 1.00000
  H1 H 0.32221 0.96848 0.31139 1.00000
  H2 H 0.67779 0.03152 0.68861 1.00000
  O1 O 0.87856 0.05948 0.73647 1.00000
  O2 O 0.68691 0.13520 0.36277 1.00000
  O3 O 0.25452 0.37426 0.62489 1.00000
  O4 O 0.36403 0.25827 0.09066 1.00000
  O5 O 0.85348 0.29606 0.11564 1.00000
  O6 O 0.14652 0.70394 0.88436 1.00000
  O7 O 0.63597 0.74173 0.90934 1.00000
  O8 O 0.74548 0.62574 0.37511 1.00000
  O9 O 0.31309 0.86480 0.63723 1.00000
  O10 O 0.12144 0.94052 0.26353 1.00000
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