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ZnCoPO5

Alexandria ALEX

Alex-ID: agm005272485 · Space group: P-1 (#2)

Basic Information

Formula
ZnCoPO5
Alex-ID
agm005272485
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.25
ų
Cell a
5.3543
Å
Cell b
5.4588
Å
Cell c
6.9172
Å
α angle
106.84
°
β angle
106.56
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoPO5
Zn
2.00 · 12.5%
Co
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-2.0335
eV/atom
Corrected total energy
-109.7412
eV
Raw total energy
-98.9703
eV

Electronic Structure

Indirect band gap
0.8526
eV
Direct band gap
0.9692
eV
DOS at Fermi level
-0.0607
Total magnetisation
6.0479
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

ZnCo5O8 CoO8 Co3(PO4)2 Zn3(PO4)2

Computed at

2023-05-07 10:20:10.679880

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: agm005272485).

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 agm005272485
data_agm005272485
_cell_length_a     5.35432
_cell_length_b     5.45884
_cell_length_c     6.91717
_cell_angle_alpha  106.84317
_cell_angle_beta   106.55869
_cell_angle_gamma  97.68937
_cell_volume       180.24657
_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 0.26276 0.12702 0.76113 1.00000
  Zn2 Zn 0.74619 0.86323 0.26814 1.00000
  Co1 Co 0.00422 0.49499 0.51457 1.00000
  Co2 Co 0.00426 0.49491 0.01454 1.00000
  P1 P 0.67866 0.88297 0.77417 1.00000
  P2 P 0.32979 0.10676 0.25490 1.00000
  O1 O 0.75745 0.76037 0.95114 1.00000
  O2 O 0.86203 0.83460 0.63393 1.00000
  O3 O 0.25095 0.22930 0.07788 1.00000
  O4 O 0.14633 0.15519 0.39510 1.00000
  O5 O 0.63286 0.20625 0.39334 1.00000
  O6 O 0.31402 0.80383 0.15662 1.00000
  O7 O 0.37554 0.78362 0.63581 1.00000
  O8 O 0.69447 0.18594 0.87256 1.00000
  O9 O 0.91516 0.56730 0.26406 1.00000
  O10 O 0.09328 0.42245 0.76498 1.00000
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