Navigation

HEAS Data Platform · Materials Science Database

V(PO3)2

Alexandria ALEX

Alex-ID: agm005288907 · Space group: C2/c (#15)

Basic Information

Formula
V(PO3)2
Alex-ID
agm005288907
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.82
ų
Cell a
6.3133
Å
Cell b
6.3133
Å
Cell c
7.9619
Å
α angle
82.55
°
β angle
82.55
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PO3)2
V
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3676
eV/atom
Formation energy
-2.2435
eV/atom
Corrected total energy
-139.7575
eV
Raw total energy
-127.9660
eV

Electronic Structure

Indirect band gap
2.6894
eV
Direct band gap
2.7725
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_3604_spg15

Decomposition

VPO4 VP2 V(PO3)3

Computed at

2023-05-07 20:11:32.078949

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: agm005288907).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288907
data_agm005288907
_cell_length_a     6.31326
_cell_length_b     6.31326
_cell_length_c     7.96189
_cell_angle_alpha  82.55289
_cell_angle_beta   82.55289
_cell_angle_gamma  97.09407
_cell_volume       308.81509
_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 0.20030 0.79970 0.25000 1.00000
  V2 V 0.79970 0.20030 0.75000 1.00000
  P1 P 0.18447 0.62862 0.68109 1.00000
  P2 P 0.37138 0.81553 0.81891 1.00000
  P3 P 0.81553 0.37138 0.31891 1.00000
  P4 P 0.62862 0.18447 0.18109 1.00000
  O1 O 0.21121 0.66567 0.48868 1.00000
  O2 O 0.33433 0.78879 0.01132 1.00000
  O3 O 0.78879 0.33433 0.51132 1.00000
  O4 O 0.66567 0.21121 0.98868 1.00000
  O5 O 0.00671 0.52750 0.22477 1.00000
  O6 O 0.47250 0.99329 0.27523 1.00000
  O7 O 0.99329 0.47250 0.77523 1.00000
  O8 O 0.52750 0.00671 0.72477 1.00000
  O9 O 0.02968 0.97032 0.25000 1.00000
  O10 O 0.97032 0.02968 0.75000 1.00000
  O11 O 0.58207 0.41793 0.25000 1.00000
  O12 O 0.41793 0.58207 0.75000 1.00000
Get direct link