Ni5(PO4)4

Alexandria ALEX

Alex-ID: agm005289991 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ni5(PO4)4

Alex-ID

agm005289991

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

333.30

Å³

Cell a

5.5392

Cell b

8.0938

Cell c

8.9338

α angle

101.79

β angle

109.42

γ angle

109.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni5(PO4)4

5.00 · 20.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.3425

eV/atom

Formation energy

-1.6292

eV/atom

Corrected total energy

-170.6190

Raw total energy

-148.5623

Electronic Structure

Indirect band gap

2.9519

Direct band gap

2.9928

DOS at Fermi level

0.0000

Total magnetisation

7.9934

μB

Additional Information

Prototype ID

A4B5C16_6_spg2

Decomposition

Ni2P2O7 Ni3(PO4)2 NiO8

Computed at

2023-05-10 19:42:14.837832

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: agm005289991).

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 agm005289991
data_agm005289991
_cell_length_a     5.53925
_cell_length_b     8.09383
_cell_length_c     8.93384
_cell_angle_alpha  101.79203
_cell_angle_beta   109.42431
_cell_angle_gamma  109.37739
_cell_volume       333.30355
_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
  Ni1 Ni 0.86625 0.30099 0.85677 1.00000
  Ni2 Ni 0.62958 0.30854 0.48487 1.00000
  Ni3 Ni 0.37042 0.69146 0.51513 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.13375 0.69901 0.14323 1.00000
  P1 P 0.14434 0.38429 0.19193 1.00000
  P2 P 0.19674 0.01820 0.60556 1.00000
  P3 P 0.80326 0.98180 0.39444 1.00000
  P4 P 0.85566 0.61571 0.80807 1.00000
  O1 O 0.38016 0.35633 0.31510 1.00000
  O2 O 0.82906 0.17576 0.40589 1.00000
  O3 O 0.94333 0.47831 0.71039 1.00000
  O4 O 0.76091 0.51955 0.92712 1.00000
  O5 O 0.94273 0.07005 0.79674 1.00000
  O6 O 0.05727 0.92995 0.20326 1.00000
  O7 O 0.88096 0.19367 0.06826 1.00000
  O8 O 0.17094 0.82424 0.59411 1.00000
  O9 O 0.05667 0.52169 0.28961 1.00000
  O10 O 0.78837 0.85938 0.22078 1.00000
  O11 O 0.21163 0.14062 0.77922 1.00000
  O12 O 0.52597 0.84408 0.38577 1.00000
  O13 O 0.23909 0.48045 0.07288 1.00000
  O14 O 0.61984 0.64367 0.68490 1.00000
  O15 O 0.47403 0.15592 0.61423 1.00000
  O16 O 0.11904 0.80633 0.93174 1.00000

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