Navigation

HEAS Data Platform · Materials Science Database

Zn2PO5

Alexandria ALEX

Alex-ID: agm005277950 · Space group: P-1 (#2)

Basic Information

Formula
Zn2PO5
Alex-ID
agm005277950
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.18
ų
Cell a
5.6401
Å
Cell b
5.7385
Å
Cell c
6.5457
Å
α angle
104.34
°
β angle
102.77
°
γ angle
86.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2PO5
Zn
4.00 · 25.0%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-2.0193
eV/atom
Corrected total energy
-97.8228
eV
Raw total energy
-90.7999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
6.0879
Total magnetisation
2.0537
μB

Additional Information

Prototype ID

AB2C5_215_spg2

Decomposition

ZnO6 Zn3(PO4)2 ZnO

Computed at

2023-05-07 09:54:50.281463

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: agm005277950).

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 agm005277950
data_agm005277950
_cell_length_a     5.64010
_cell_length_b     5.73851
_cell_length_c     6.54566
_cell_angle_alpha  104.33923
_cell_angle_beta   102.77412
_cell_angle_gamma  86.83924
_cell_volume       200.17502
_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 0.61396 0.75548 0.50824 1.00000
  Zn2 Zn 0.38604 0.24452 0.49176 1.00000
  Zn3 Zn 0.96624 0.26025 0.80383 1.00000
  Zn4 Zn 0.03376 0.73975 0.19617 1.00000
  P1 P 0.16775 0.75197 0.73148 1.00000
  P2 P 0.83225 0.24803 0.26852 1.00000
  O1 O 0.22140 0.01434 0.85376 1.00000
  O2 O 0.77860 0.98566 0.14624 1.00000
  O3 O 0.06743 0.61314 0.87200 1.00000
  O4 O 0.93257 0.38686 0.12800 1.00000
  O5 O 0.39863 0.61769 0.66596 1.00000
  O6 O 0.60137 0.38231 0.33404 1.00000
  O7 O 0.03026 0.25411 0.48175 1.00000
  O8 O 0.96974 0.74589 0.51825 1.00000
  O9 O 0.64317 0.10571 0.68459 1.00000
  O10 O 0.35683 0.89429 0.31541 1.00000
Get direct link