V2Ni(PO5)2

Alexandria ALEX

Alex-ID: agm005266047 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

V2Ni(PO5)2

Alex-ID

agm005266047

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

379.31

Å³

Cell a

8.2021

Cell b

6.7645

Cell c

9.8387

α angle

44.02

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

0.1494

eV/atom

Formation energy

-2.2751

eV/atom

Corrected total energy

-237.0987

Raw total energy

-211.9969

Electronic Structure

Indirect band gap

2.6803

Direct band gap

2.7041

DOS at Fermi level

0.0000

Total magnetisation

7.8806

μB

Additional Information

Prototype ID

AB2C2D10_102_spg14

Decomposition

V2Ni(PO5)2

Computed at

2023-05-14 13:24:55.400696

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: agm005266047).

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 agm005266047
data_agm005266047
_cell_length_a     8.20213
_cell_length_b     6.76447
_cell_length_c     9.83870
_cell_angle_alpha  44.01647
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.31409
_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 0.13676 0.23507 0.36200 1.00000
  V2 V 0.63676 0.76493 0.13800 1.00000
  V3 V 0.36324 0.23507 0.86200 1.00000
  V4 V 0.86324 0.76493 0.63800 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  P1 P 0.69044 0.06328 0.75261 1.00000
  P2 P 0.30956 0.93672 0.24739 1.00000
  P3 P 0.19044 0.93672 0.74739 1.00000
  P4 P 0.80956 0.06328 0.25261 1.00000
  O1 O 0.17768 0.11096 0.79749 1.00000
  O2 O 0.82232 0.88904 0.20251 1.00000
  O3 O 0.32232 0.11096 0.29749 1.00000
  O4 O 0.97479 0.99630 0.37314 1.00000
  O5 O 0.07135 0.56527 0.20789 1.00000
  O6 O 0.92865 0.43473 0.79211 1.00000
  O7 O 0.72361 0.36801 0.58363 1.00000
  O8 O 0.02521 0.00370 0.62686 1.00000
  O9 O 0.77639 0.36801 0.08363 1.00000
  O10 O 0.80560 0.89491 0.93782 1.00000
  O11 O 0.27639 0.63199 0.41637 1.00000
  O12 O 0.19440 0.10509 0.06218 1.00000
  O13 O 0.67768 0.88904 0.70251 1.00000
  O14 O 0.52521 0.99630 0.87314 1.00000
  O15 O 0.57135 0.43473 0.29211 1.00000
  O16 O 0.42865 0.56527 0.70789 1.00000
  O17 O 0.47479 0.00370 0.12686 1.00000
  O18 O 0.69440 0.89491 0.43782 1.00000
  O19 O 0.22361 0.63199 0.91637 1.00000
  O20 O 0.30560 0.10509 0.56218 1.00000

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