V3(PO4)2

Alexandria ALEX

Alex-ID: agm005231775 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

V3(PO4)2

Alex-ID

agm005231775

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

357.25

Å³

Cell a

8.6673

Cell b

5.2586

Cell c

9.4446

α angle

56.09

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3(PO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0645

eV/atom

Formation energy

-2.4874

eV/atom

Corrected total energy

-220.3543

Raw total energy

-199.0256

Electronic Structure

Indirect band gap

2.1254

Direct band gap

2.1806

DOS at Fermi level

0.0000

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

A2B3C8_2_spg14

Decomposition

V2PO5 VPO4 V4P3

Computed at

2023-05-10 21:09:34.228883

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: agm005231775).

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 agm005231775
data_agm005231775
_cell_length_a     8.66729
_cell_length_b     5.25860
_cell_length_c     9.44463
_cell_angle_alpha  56.08994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.24950
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.64317 0.99520 0.11408 1.00000
  V4 V 0.35683 0.00480 0.88592 1.00000
  V5 V 0.85683 0.99520 0.61408 1.00000
  V6 V 0.14317 0.00480 0.38592 1.00000
  P1 P 0.30454 0.66921 0.29798 1.00000
  P2 P 0.80454 0.33079 0.20202 1.00000
  P3 P 0.19546 0.66921 0.79798 1.00000
  P4 P 0.69546 0.33079 0.70202 1.00000
  O1 O 0.41634 0.82941 0.14358 1.00000
  O2 O 0.91634 0.17059 0.35642 1.00000
  O3 O 0.08366 0.82941 0.64358 1.00000
  O4 O 0.58366 0.17059 0.85642 1.00000
  O5 O 0.86157 0.19212 0.76182 1.00000
  O6 O 0.36157 0.80788 0.73818 1.00000
  O7 O 0.63843 0.19212 0.26182 1.00000
  O8 O 0.13843 0.80788 0.23818 1.00000
  O9 O 0.80442 0.67946 0.12053 1.00000
  O10 O 0.30442 0.32054 0.37947 1.00000
  O11 O 0.69558 0.67946 0.62053 1.00000
  O12 O 0.19558 0.32054 0.87947 1.00000
  O13 O 0.64838 0.25569 0.56989 1.00000
  O14 O 0.14838 0.74431 0.93011 1.00000
  O15 O 0.85162 0.25569 0.06989 1.00000
  O16 O 0.35162 0.74431 0.43011 1.00000

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