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V(PO3)4

Alexandria ALEX

Alex-ID: agm005242280 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
V(PO3)4
Alex-ID
agm005242280
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
450.02
ų
Cell a
7.2988
Å
Cell b
7.2988
Å
Cell c
10.3539
Å
α angle
65.90
°
β angle
65.90
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PO3)4
V
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-2.5348
eV/atom
Corrected total energy
-266.6974
eV
Raw total energy
-246.4785
eV

Electronic Structure

Indirect band gap
1.5651
eV
Direct band gap
1.5651
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9878
μB

Additional Information

Prototype ID

AB4C12_23_spg15

Decomposition

VP2O7 P2O5

Computed at

2024-10-14 02:12:50

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: agm005242280).

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 agm005242280
data_agm005242280
_cell_length_a     7.29875
_cell_length_b     7.29875
_cell_length_c     10.35388
_cell_angle_alpha  65.89606
_cell_angle_beta   65.89606
_cell_angle_gamma  70.37986
_cell_volume       450.02359
_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 0.04427 0.95573 0.25000 1.00000
  V2 V 0.95573 0.04427 0.75000 1.00000
  P1 P 0.25610 0.74777 0.51970 1.00000
  P2 P 0.25223 0.74390 0.98030 1.00000
  P3 P 0.28268 0.31369 0.18191 1.00000
  P4 P 0.31369 0.28268 0.68191 1.00000
  P5 P 0.68631 0.71732 0.31809 1.00000
  P6 P 0.71732 0.68631 0.81809 1.00000
  P7 P 0.74777 0.25610 0.01970 1.00000
  P8 P 0.74390 0.25223 0.48030 1.00000
  O1 O 0.14392 0.90167 0.60109 1.00000
  O2 O 0.24710 0.52783 0.63969 1.00000
  O3 O 0.09833 0.85608 0.89891 1.00000
  O4 O 0.19634 0.76736 0.39070 1.00000
  O5 O 0.35763 0.19320 0.82365 1.00000
  O6 O 0.14299 0.21655 0.67002 1.00000
  O7 O 0.21655 0.14299 0.17002 1.00000
  O8 O 0.24613 0.50480 0.03737 1.00000
  O9 O 0.19320 0.35763 0.32365 1.00000
  O10 O 0.23264 0.80366 0.10930 1.00000
  O11 O 0.47217 0.75290 0.86031 1.00000
  O12 O 0.49520 0.75387 0.46263 1.00000
  O13 O 0.50480 0.24613 0.53737 1.00000
  O14 O 0.52783 0.24710 0.13969 1.00000
  O15 O 0.76736 0.19634 0.89070 1.00000
  O16 O 0.80680 0.64237 0.67635 1.00000
  O17 O 0.75387 0.49520 0.96263 1.00000
  O18 O 0.78345 0.85701 0.82998 1.00000
  O19 O 0.85701 0.78345 0.32998 1.00000
  O20 O 0.64237 0.80680 0.17635 1.00000
  O21 O 0.80366 0.23264 0.60930 1.00000
  O22 O 0.90167 0.14392 0.10109 1.00000
  O23 O 0.75290 0.47217 0.36031 1.00000
  O24 O 0.85608 0.09833 0.39891 1.00000
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