FeNi(PO4)2

Alexandria ALEX

Alex-ID: agm005255776 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

FeNi(PO4)2

Alex-ID

agm005255776

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

280.14

Å³

Cell a

5.8226

Cell b

4.8607

Cell c

9.8984

α angle

89.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeNi(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0903

eV/atom

Formation energy

-2.1117

eV/atom

Corrected total energy

-180.1454

Raw total energy

-159.1147

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0080

DOS at Fermi level

9.8615

Total magnetisation

-8.1278

μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

FePO4 Ni2P2O7 FePO6

Computed at

2023-05-10 03:53:40.809089

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: agm005255776).

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 agm005255776
data_agm005255776
_cell_length_a     5.82258
_cell_length_b     4.86069
_cell_length_c     9.89844
_cell_angle_alpha  89.72411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.14031
_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 0.25000 0.05753 0.72640 1.00000
  Fe2 Fe 0.75000 0.94247 0.27360 1.00000
  Ni1 Ni 0.75000 0.56374 0.77718 1.00000
  Ni2 Ni 0.25000 0.43626 0.22282 1.00000
  P1 P 0.25000 0.61564 0.90925 1.00000
  P2 P 0.75000 0.10677 0.59667 1.00000
  P3 P 0.25000 0.89323 0.40333 1.00000
  P4 P 0.75000 0.38436 0.09075 1.00000
  O1 O 0.75000 0.32616 0.93909 1.00000
  O2 O 0.25000 0.30741 0.88157 1.00000
  O3 O 0.04355 0.76771 0.83721 1.00000
  O4 O 0.45645 0.76771 0.83721 1.00000
  O5 O 0.95857 0.25074 0.66707 1.00000
  O6 O 0.54143 0.25074 0.66707 1.00000
  O7 O 0.75000 0.79257 0.61587 1.00000
  O8 O 0.25000 0.83985 0.55663 1.00000
  O9 O 0.75000 0.16015 0.44337 1.00000
  O10 O 0.25000 0.20743 0.38413 1.00000
  O11 O 0.04143 0.74926 0.33293 1.00000
  O12 O 0.45857 0.74926 0.33293 1.00000
  O13 O 0.54355 0.23229 0.16279 1.00000
  O14 O 0.95645 0.23229 0.16279 1.00000
  O15 O 0.75000 0.69259 0.11843 1.00000
  O16 O 0.25000 0.67384 0.06091 1.00000

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