V2Ni(PO5)2

Alexandria ALEX

Alex-ID: agm003239287 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

V2Ni(PO5)2

Alex-ID

agm003239287

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

350.96

Å³

Cell a

7.4108

Cell b

6.4266

Cell c

7.3691

α angle

89.93

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V2Ni(PO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4245

eV/atom

Corrected total energy

-241.5815

Raw total energy

-216.4797

Electronic Structure

Indirect band gap

1.5356

Direct band gap

1.6540

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C2D10_13_spg14

Decomposition

V2Ni(PO5)2

Computed at

2021-12-15 06:23:11.215029

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: agm003239287).

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 agm003239287
data_agm003239287
_cell_length_a     7.41077
_cell_length_b     6.42657
_cell_length_c     7.36913
_cell_angle_alpha  89.93135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.96061
_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 0.27829 0.74375 0.83570 1.00000
  V2 V 0.77829 0.25625 0.66430 1.00000
  V3 V 0.72171 0.25625 0.16430 1.00000
  V4 V 0.22171 0.74375 0.33570 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  P1 P 0.62298 0.74922 0.12769 1.00000
  P2 P 0.87702 0.74922 0.62769 1.00000
  P3 P 0.12298 0.25078 0.37231 1.00000
  P4 P 0.37702 0.25078 0.87231 1.00000
  O1 O 0.00382 0.77841 0.79516 1.00000
  O2 O 0.66503 0.22760 0.38980 1.00000
  O3 O 0.74626 0.93879 0.62272 1.00000
  O4 O 0.25374 0.06121 0.37728 1.00000
  O5 O 0.75374 0.93879 0.12272 1.00000
  O6 O 0.50382 0.22159 0.70484 1.00000
  O7 O 0.99618 0.22159 0.20484 1.00000
  O8 O 0.74244 0.55504 0.14676 1.00000
  O9 O 0.00994 0.25847 0.54651 1.00000
  O10 O 0.75756 0.55504 0.64676 1.00000
  O11 O 0.49006 0.25847 0.04651 1.00000
  O12 O 0.99006 0.74153 0.45349 1.00000
  O13 O 0.33497 0.77240 0.61020 1.00000
  O14 O 0.25756 0.44496 0.85324 1.00000
  O15 O 0.83497 0.22760 0.88980 1.00000
  O16 O 0.16503 0.77240 0.11020 1.00000
  O17 O 0.50994 0.74153 0.95349 1.00000
  O18 O 0.24626 0.06121 0.87728 1.00000
  O19 O 0.49618 0.77841 0.29516 1.00000
  O20 O 0.24244 0.44496 0.35324 1.00000

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