NbFe(PO4)2

Alexandria ALEX

Alex-ID: agm005221935 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

NbFe(PO4)2

Alex-ID

agm005221935

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

309.24

Å³

Cell a

6.1047

Cell b

5.0259

Cell c

10.0900

α angle

87.31

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbFe(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1011

eV/atom

Formation energy

-2.5890

eV/atom

Corrected total energy

-200.1713

Raw total energy

-183.4687

Electronic Structure

Indirect band gap

0.0229

Direct band gap

0.0261

DOS at Fermi level

6.2455

Total magnetisation

10.0003

μB

Additional Information

Prototype ID

ABC2D8_55_spg11

Decomposition

Fe2P2O7 NbPO5 FeP

Computed at

2023-05-10 03:57:02.192822

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: agm005221935).

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 agm005221935
data_agm005221935
_cell_length_a     6.10466
_cell_length_b     5.02593
_cell_length_c     10.09000
_cell_angle_alpha  87.31450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.23723
_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
  Nb1 Nb 0.75000 0.42893 0.78148 1.00000
  Nb2 Nb 0.25000 0.57107 0.21852 1.00000
  Fe1 Fe 0.25000 0.93131 0.72084 1.00000
  Fe2 Fe 0.75000 0.06869 0.27916 1.00000
  P1 P 0.25000 0.40414 0.90960 1.00000
  P2 P 0.75000 0.87273 0.59592 1.00000
  P3 P 0.25000 0.12727 0.40408 1.00000
  P4 P 0.75000 0.59586 0.09040 1.00000
  O1 O 0.75000 0.68058 0.94162 1.00000
  O2 O 0.25000 0.70456 0.88869 1.00000
  O3 O 0.04724 0.27214 0.83939 1.00000
  O4 O 0.45276 0.27214 0.83939 1.00000
  O5 O 0.94558 0.71813 0.66795 1.00000
  O6 O 0.55442 0.71813 0.66795 1.00000
  O7 O 0.75000 0.16707 0.63185 1.00000
  O8 O 0.25000 0.15266 0.55253 1.00000
  O9 O 0.75000 0.84734 0.44747 1.00000
  O10 O 0.25000 0.83293 0.36815 1.00000
  O11 O 0.05442 0.28187 0.33205 1.00000
  O12 O 0.44558 0.28187 0.33205 1.00000
  O13 O 0.54724 0.72786 0.16061 1.00000
  O14 O 0.95276 0.72786 0.16061 1.00000
  O15 O 0.75000 0.29544 0.11131 1.00000
  O16 O 0.25000 0.31942 0.05838 1.00000

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