CuNi2(PO4)2

Alexandria ALEX

Alex-ID: agm005253785 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CuNi2(PO4)2

Alex-ID

agm005253785

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

293.44

Å³

Cell a

9.5545

Cell b

4.7346

Cell c

8.0072

α angle

54.11

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuNi2(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-1.9252

eV/atom

Corrected total energy

-182.4801

Raw total energy

-162.5875

Electronic Structure

Indirect band gap

0.5414

Direct band gap

0.5872

DOS at Fermi level

-0.3689

Total magnetisation

9.9994

μB

Additional Information

Prototype ID

AB2C2D8_132_spg14

Decomposition

Ni2P2O7 CuO

Computed at

2023-05-10 20:15:36.326371

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: agm005253785).

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 agm005253785
data_agm005253785
_cell_length_a     9.55447
_cell_length_b     4.73460
_cell_length_c     8.00716
_cell_angle_alpha  54.10835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.44156
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37426 0.17330 0.85196 1.00000
  Ni2 Ni 0.87426 0.82670 0.64804 1.00000
  Ni3 Ni 0.62574 0.82670 0.14804 1.00000
  Ni4 Ni 0.12574 0.17330 0.35196 1.00000
  P1 P 0.17643 0.66107 0.84934 1.00000
  P2 P 0.67643 0.33893 0.65066 1.00000
  P3 P 0.82357 0.33893 0.15066 1.00000
  P4 P 0.32357 0.66107 0.34934 1.00000
  O1 O 0.11193 0.61407 0.04451 1.00000
  O2 O 0.61193 0.38593 0.45549 1.00000
  O3 O 0.88807 0.38593 0.95549 1.00000
  O4 O 0.38807 0.61407 0.54451 1.00000
  O5 O 0.32813 0.78474 0.82357 1.00000
  O6 O 0.82813 0.21526 0.67643 1.00000
  O7 O 0.67187 0.21526 0.17643 1.00000
  O8 O 0.17187 0.78474 0.32357 1.00000
  O9 O 0.08259 0.91713 0.65927 1.00000
  O10 O 0.58259 0.08287 0.84073 1.00000
  O11 O 0.67504 0.70041 0.61629 1.00000
  O12 O 0.17504 0.29959 0.88371 1.00000
  O13 O 0.32496 0.29959 0.38371 1.00000
  O14 O 0.82496 0.70041 0.11629 1.00000
  O15 O 0.41741 0.91713 0.15927 1.00000
  O16 O 0.91741 0.08287 0.34073 1.00000

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