VFe(PO4)2

Alexandria ALEX

Alex-ID: agm005248016 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

VFe(PO4)2

Alex-ID

agm005248016

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

291.37

Å³

Cell a

5.9028

Cell b

4.9116

Cell c

10.0503

α angle

89.52

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

VFe(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0229

eV/atom

Formation energy

-2.5266

eV/atom

Corrected total energy

-196.7707

Raw total energy

-176.7040

Electronic Structure

Indirect band gap

1.3961

Direct band gap

1.4414

DOS at Fermi level

-0.0001

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

FePO4 VPO4

Computed at

2023-05-10 03:05:37.074904

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: agm005248016).

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 agm005248016
data_agm005248016
_cell_length_a     5.90278
_cell_length_b     4.91163
_cell_length_c     10.05026
_cell_angle_alpha  89.51642
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.36944
_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
  V1 V 0.75000 0.52269 0.77060 1.00000
  V2 V 0.25000 0.47731 0.22940 1.00000
  Fe1 Fe 0.25000 0.03480 0.72588 1.00000
  Fe2 Fe 0.75000 0.96520 0.27412 1.00000
  P1 P 0.25000 0.58961 0.90029 1.00000
  P2 P 0.75000 0.08705 0.59458 1.00000
  P3 P 0.25000 0.91295 0.40542 1.00000
  P4 P 0.75000 0.41039 0.09971 1.00000
  O1 O 0.75000 0.35988 0.95018 1.00000
  O2 O 0.25000 0.28399 0.87338 1.00000
  O3 O 0.04684 0.73984 0.82833 1.00000
  O4 O 0.45316 0.73984 0.82833 1.00000
  O5 O 0.95288 0.23545 0.66821 1.00000
  O6 O 0.54712 0.23545 0.66821 1.00000
  O7 O 0.75000 0.78226 0.62088 1.00000
  O8 O 0.25000 0.85012 0.55414 1.00000
  O9 O 0.75000 0.14988 0.44586 1.00000
  O10 O 0.25000 0.21774 0.37912 1.00000
  O11 O 0.04712 0.76455 0.33179 1.00000
  O12 O 0.45288 0.76455 0.33179 1.00000
  O13 O 0.54684 0.26016 0.17167 1.00000
  O14 O 0.95316 0.26016 0.17167 1.00000
  O15 O 0.75000 0.71601 0.12662 1.00000
  O16 O 0.25000 0.64012 0.04982 1.00000

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