Fe3Ni(PO4)4

Alexandria ALEX

Alex-ID: agm005265059 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Fe3Ni(PO4)4

Alex-ID

agm005265059

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

283.83

Å³

Cell a

5.8633

Cell b

4.8636

Cell c

9.9532

α angle

89.86

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe3Ni(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0527

eV/atom

Formation energy

-2.2550

eV/atom

Corrected total energy

-186.2626

Raw total energy

-164.6630

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0060

DOS at Fermi level

11.4130

Total magnetisation

6.1001

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

FePO4 Ni2P2O7 FePO6

Computed at

2023-05-09 22:51:25.124598

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: agm005265059).

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 agm005265059
data_agm005265059
_cell_length_a     5.86326
_cell_length_b     4.86356
_cell_length_c     9.95321
_cell_angle_alpha  89.85972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.82818
_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
  Fe1 Fe 0.00000 0.45424 0.77385 1.00000
  Fe2 Fe 0.50000 0.54583 0.22503 1.00000
  Fe3 Fe 0.50000 0.95459 0.72548 1.00000
  Ni1 Ni 0.00000 0.05732 0.27752 1.00000
  P1 P 0.50000 0.10158 0.40499 1.00000
  P2 P 0.50000 0.40177 0.90530 1.00000
  P3 P 0.00000 0.59545 0.09785 1.00000
  P4 P 0.00000 0.90292 0.59359 1.00000
  O1 O 0.50000 0.15478 0.55646 1.00000
  O2 O 0.70289 0.25537 0.33278 1.00000
  O3 O 0.29711 0.25537 0.33278 1.00000
  O4 O 0.00000 0.21211 0.61957 1.00000
  O5 O 0.00000 0.28138 0.11536 1.00000
  O6 O 0.70448 0.25435 0.83036 1.00000
  O7 O 0.29552 0.25435 0.83036 1.00000
  O8 O 0.50000 0.33857 0.05528 1.00000
  O9 O 0.00000 0.65072 0.94553 1.00000
  O10 O 0.20727 0.73867 0.16817 1.00000
  O11 O 0.79273 0.73867 0.16817 1.00000
  O12 O 0.50000 0.71097 0.87976 1.00000
  O13 O 0.50000 0.79339 0.37839 1.00000
  O14 O 0.20380 0.75464 0.66967 1.00000
  O15 O 0.79620 0.75464 0.66967 1.00000
  O16 O 0.00000 0.83836 0.44410 1.00000

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