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ZnFeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011030909 · Space group: P1 (#1)

Basic Information

Formula
ZnFeCo(P2O7)2
Alex-ID
agm011030909
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.66
ų
Cell a
5.1063
Å
Cell b
7.1644
Å
Cell c
8.1890
Å
α angle
88.97
°
β angle
93.36
°
γ angle
111.29
°

Composition

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

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-2.3344
eV/atom
Corrected total energy
-156.9418
eV
Raw total energy
-142.5027
eV

Electronic Structure

Indirect band gap
1.1091
eV
Direct band gap
1.1222
eV
DOS at Fermi level
-0.0363
Total magnetisation
9.0375
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

Zn2P2O7 ZnFe2(P2O7)2 CoPO4 Co(PO3)2 FePO6

Computed at

2024-04-23 04:54:51.953898

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: agm011030909).

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 agm011030909
data_agm011030909
_cell_length_a     5.10634
_cell_length_b     7.16440
_cell_length_c     8.18900
_cell_angle_alpha  88.96664
_cell_angle_beta   93.36291
_cell_angle_gamma  111.28999
_cell_volume       278.65796
_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 0.24718 0.84831 0.38289 1.00000
  Fe1 Fe 0.47996 0.29077 0.51712 1.00000
  Co1 Co 0.56455 0.73374 0.96715 1.00000
  P1 P 0.84540 0.48621 0.19634 1.00000
  P2 P 0.15241 0.91750 0.77749 1.00000
  P3 P 0.83935 0.07605 0.27785 1.00000
  P4 P 0.11774 0.51516 0.68214 1.00000
  O1 O 0.12932 0.09137 0.35730 1.00000
  O2 O 0.26169 0.11235 0.68584 1.00000
  O3 O 0.70091 0.52280 0.03793 1.00000
  O4 O 0.66928 0.46532 0.34429 1.00000
  O5 O 0.80505 0.39280 0.67384 1.00000
  O6 O 0.62845 0.06506 0.41229 1.00000
  O7 O 0.88376 0.27258 0.17115 1.00000
  O8 O 0.15483 0.75289 0.63448 1.00000
  O9 O 0.34127 0.90293 0.92409 1.00000
  O10 O 0.14532 0.63965 0.22644 1.00000
  O11 O 0.25548 0.52303 0.85289 1.00000
  O12 O 0.27811 0.47239 0.54524 1.00000
  O13 O 0.72711 0.89379 0.16819 1.00000
  O14 O 0.84247 0.85876 0.81497 1.00000
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