Navigation

HEAS Data Platform · Materials Science Database

Fe2PHO5

Alexandria ALEX

Alex-ID: agm006336583 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Fe2PHO5
Alex-ID
agm006336583
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
225.71
ų
Cell a
5.3294
Å
Cell b
5.6701
Å
Cell c
7.5928
Å
α angle
90.04
°
β angle
79.66
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2PHO5
Fe
4.00 · 22.2%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.1436
eV/atom
Corrected total energy
-139.3167
eV
Raw total energy
-121.3618
eV

Electronic Structure

Indirect band gap
2.7213
eV
Direct band gap
2.7227
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D5_739_spg11

Decomposition

Fe2PHO5

Computed at

2024-02-25 11:08:23

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: agm006336583).

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 agm006336583
data_agm006336583
_cell_length_a     5.32943
_cell_length_b     5.67012
_cell_length_c     7.59278
_cell_angle_alpha  90.04315
_cell_angle_beta   79.65506
_cell_angle_gamma  89.80619
_cell_volume       225.71132
_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 0.62857 0.74983 0.40761 1.00000
  Fe2 Fe 0.37143 0.25017 0.59239 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  P1 P 0.55379 0.74927 0.78262 1.00000
  P2 P 0.44621 0.25073 0.21738 1.00000
  H1 H 0.10176 0.74584 0.27758 1.00000
  H2 H 0.89824 0.25416 0.72242 1.00000
  O1 O 0.39825 0.46852 0.34639 1.00000
  O2 O 0.60175 0.53148 0.65361 1.00000
  O3 O 0.94856 0.74887 0.22328 1.00000
  O4 O 0.05144 0.25113 0.77672 1.00000
  O5 O 0.27215 0.74974 0.88088 1.00000
  O6 O 0.72785 0.25026 0.11912 1.00000
  O7 O 0.60005 0.96560 0.65278 1.00000
  O8 O 0.39995 0.03440 0.34722 1.00000
  O9 O 0.73796 0.75025 0.91676 1.00000
  O10 O 0.26204 0.24975 0.08324 1.00000
Get direct link