Navigation

HEAS Data Platform · Materials Science Database

ZnFe2(P2O7)2

Alexandria ALEX

Alex-ID: agm011017553 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ZnFe2(P2O7)2
Alex-ID
agm011017553
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.27
ų
Cell a
4.9761
Å
Cell b
6.8243
Å
Cell c
8.2238
Å
α angle
94.68
°
β angle
92.44
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe2(P2O7)2
Zn
1.00 · 4.8%
Fe
2.00 · 9.5%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.4285
eV/atom
Corrected total energy
-160.2566
eV
Raw total energy
-144.9586
eV

Electronic Structure

Indirect band gap
2.3670
eV
Direct band gap
2.3690
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0751
μB

Additional Information

Prototype ID

AB2C4D14_55_spg1

Decomposition

ZnFe2(P2O7)2

Computed at

2024-05-15 02:22:39.472066

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: agm011017553).

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 agm011017553
data_agm011017553
_cell_length_a     4.97609
_cell_length_b     6.82428
_cell_length_c     8.22385
_cell_angle_alpha  94.68259
_cell_angle_beta   92.44360
_cell_angle_gamma  104.99356
_cell_volume       268.26901
_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 0.71656 0.22676 0.86045 1.00000
  Fe1 Fe 0.49565 0.26981 0.48599 1.00000
  Fe2 Fe 0.43935 0.69147 0.03834 1.00000
  P1 P 0.86239 0.45540 0.18681 1.00000
  P2 P 0.16948 0.95923 0.78754 1.00000
  P3 P 0.89430 0.05165 0.28033 1.00000
  P4 P 0.12035 0.53006 0.67585 1.00000
  O1 O 0.20037 0.08139 0.33256 1.00000
  O2 O 0.36633 0.12794 0.70181 1.00000
  O3 O 0.67813 0.46450 0.02938 1.00000
  O4 O 0.71492 0.47219 0.34207 1.00000
  O5 O 0.81267 0.40554 0.67216 1.00000
  O6 O 0.72494 0.08453 0.42465 1.00000
  O7 O 0.88751 0.22350 0.15208 1.00000
  O8 O 0.11027 0.76051 0.65831 1.00000
  O9 O 0.33775 0.92428 0.94076 1.00000
  O10 O 0.15737 0.59538 0.18749 1.00000
  O11 O 0.25592 0.51997 0.84497 1.00000
  O12 O 0.27611 0.46794 0.53548 1.00000
  O13 O 0.76145 0.85392 0.17265 1.00000
  O14 O 0.89341 0.00083 0.82356 1.00000
Get direct link