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ZnFe(PO4)2

Alexandria ALEX

Alex-ID: agm005268312 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ZnFe(PO4)2
Alex-ID
agm005268312
Elements
4
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
291.55
ų
Cell a
5.9458
Å
Cell b
4.9174
Å
Cell c
9.9721
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe(PO4)2
Zn
2.00 · 8.3%
Fe
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-2.2451
eV/atom
Corrected total energy
-174.3342
eV
Raw total energy
-157.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
16.1280
Total magnetisation
8.0417
μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

ZnFe2(P2O7)2 FePO4 Zn3(PO4)2 FePO6

Computed at

2023-05-10 03:11:15.907681

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: agm005268312).

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 agm005268312
data_agm005268312
_cell_length_a     5.94582
_cell_length_b     4.91738
_cell_length_c     9.97207
_cell_angle_alpha  89.48789
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.55034
_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 0.75000 0.92295 0.71652 1.00000
  Zn2 Zn 0.25000 0.07705 0.28348 1.00000
  Fe1 Fe 0.25000 0.44625 0.77657 1.00000
  Fe2 Fe 0.75000 0.55375 0.22343 1.00000
  P1 P 0.75000 0.40313 0.90330 1.00000
  P2 P 0.25000 0.89146 0.59617 1.00000
  P3 P 0.75000 0.10854 0.40383 1.00000
  P4 P 0.25000 0.59687 0.09670 1.00000
  O1 O 0.25000 0.65698 0.94450 1.00000
  O2 O 0.75000 0.71376 0.88478 1.00000
  O3 O 0.95685 0.26586 0.83452 1.00000
  O4 O 0.54315 0.26586 0.83452 1.00000
  O5 O 0.05078 0.73529 0.66736 1.00000
  O6 O 0.44922 0.73529 0.66736 1.00000
  O7 O 0.25000 0.19528 0.62632 1.00000
  O8 O 0.75000 0.15440 0.55510 1.00000
  O9 O 0.25000 0.84560 0.44490 1.00000
  O10 O 0.75000 0.80472 0.37368 1.00000
  O11 O 0.94922 0.26471 0.33264 1.00000
  O12 O 0.55078 0.26471 0.33264 1.00000
  O13 O 0.45685 0.73414 0.16548 1.00000
  O14 O 0.04315 0.73414 0.16548 1.00000
  O15 O 0.25000 0.28624 0.11522 1.00000
  O16 O 0.75000 0.34302 0.05550 1.00000
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