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ZnFePHO5

Alexandria ALEX

Alex-ID: agm006337078 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ZnFePHO5
Alex-ID
agm006337078
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.21
ų
Cell a
5.3258
Å
Cell b
5.6869
Å
Cell c
7.6310
Å
α angle
94.21
°
β angle
100.01
°
γ angle
93.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFePHO5
Zn
2.00 · 11.1%
Fe
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1654
eV/atom
Corrected total energy
-125.3410
eV
Raw total energy
-112.8521
eV

Electronic Structure

Indirect band gap
2.6713
eV
Direct band gap
2.6956
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE5_15_spg2

Decomposition

ZnFePHO5

Computed at

2024-02-25 10:27:17

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: agm006337078).

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 agm006337078
data_agm006337078
_cell_length_a     5.32581
_cell_length_b     5.68686
_cell_length_c     7.63099
_cell_angle_alpha  94.20942
_cell_angle_beta   100.00732
_cell_angle_gamma  93.92076
_cell_volume       226.21462
_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
  Zn1 Zn 0.60672 0.20954 0.63224 1.00000
  Zn2 Zn 0.39328 0.79046 0.36776 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  P1 P 0.55637 0.29994 0.22165 1.00000
  P2 P 0.44363 0.70006 0.77835 1.00000
  H1 H 0.08445 0.27461 0.72034 1.00000
  H2 H 0.91555 0.72539 0.27966 1.00000
  O1 O 0.37578 0.44757 0.68136 1.00000
  O2 O 0.62422 0.55243 0.31864 1.00000
  O3 O 0.94125 0.23485 0.78250 1.00000
  O4 O 0.05875 0.76515 0.21750 1.00000
  O5 O 0.27588 0.27392 0.12047 1.00000
  O6 O 0.72412 0.72608 0.87953 1.00000
  O7 O 0.58177 0.11737 0.36879 1.00000
  O8 O 0.41823 0.88263 0.63121 1.00000
  O9 O 0.74448 0.24845 0.09456 1.00000
  O10 O 0.25552 0.75155 0.90544 1.00000
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