Zn2Ni(PO4)2

Alexandria ALEX

Alex-ID: agm019870575 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Zn2Ni(PO4)2

Alex-ID

agm019870575

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

326.47

Å³

Cell a

5.0967

Cell b

8.3945

Cell c

8.8475

α angle

90.00

β angle

120.40

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn2Ni(PO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-2.2333

eV/atom

Corrected total energy

-175.7178

Raw total energy

-160.1532

Electronic Structure

Indirect band gap

3.6640

Direct band gap

3.7666

DOS at Fermi level

0.0000

Total magnetisation

3.8580

μB

Additional Information

Prototype ID

AB2C2D8_27_spg14

Decomposition

Ni3(PO4)2 Zn3(PO4)2

Computed at

2025-01-21 16:22:38

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: agm019870575).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm019870575
data_agm019870575
_cell_length_a     5.09668
_cell_length_b     8.39452
_cell_length_c     8.84746
_cell_angle_alpha  90.00000
_cell_angle_beta   120.40417
_cell_angle_gamma  90.00000
_cell_volume       326.47432
_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 0.97302 0.14140 0.38379 1.00000
  Zn2 Zn 0.02698 0.85860 0.61621 1.00000
  Zn3 Zn 0.97302 0.35860 0.88379 1.00000
  Zn4 Zn 0.02698 0.64140 0.11621 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33927 0.30884 0.30193 1.00000
  P2 P 0.33927 0.19116 0.80193 1.00000
  P3 P 0.66073 0.69116 0.69807 1.00000
  P4 P 0.66073 0.80884 0.19807 1.00000
  O1 O 0.19548 0.42366 0.14178 1.00000
  O2 O 0.19548 0.07634 0.64178 1.00000
  O3 O 0.80452 0.57634 0.85822 1.00000
  O4 O 0.80452 0.92366 0.35822 1.00000
  O5 O 0.18918 0.13978 0.24292 1.00000
  O6 O 0.18918 0.36022 0.74292 1.00000
  O7 O 0.81082 0.86022 0.75708 1.00000
  O8 O 0.81082 0.63978 0.25708 1.00000
  O9 O 0.68783 0.30586 0.37580 1.00000
  O10 O 0.68783 0.19414 0.87580 1.00000
  O11 O 0.31217 0.69414 0.62420 1.00000
  O12 O 0.31217 0.80586 0.12420 1.00000
  O13 O 0.27038 0.36338 0.44476 1.00000
  O14 O 0.27038 0.13662 0.94476 1.00000
  O15 O 0.72962 0.63662 0.55524 1.00000
  O16 O 0.72962 0.86338 0.05524 1.00000

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