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V(PO3)4

Alexandria ALEX

Alex-ID: agm005244629 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
V(PO3)4
Alex-ID
agm005244629
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
461.95
ų
Cell a
8.2433
Å
Cell b
8.2433
Å
Cell c
9.3947
Å
α angle
67.86
°
β angle
67.86
°
γ angle
52.91
°

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
0.0081
eV/atom
Formation energy
-2.5415
eV/atom
Corrected total energy
-266.9244
eV
Raw total energy
-246.7054
eV

Electronic Structure

Indirect band gap
1.3708
eV
Direct band gap
1.3958
eV
DOS at Fermi level
-0.0018
Total magnetisation
1.9866
μB

Additional Information

Prototype ID

AB4C12_55_spg15

Decomposition

VP2O7 P2O5

Computed at

2024-10-14 03:51:30

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: agm005244629).

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 agm005244629
data_agm005244629
_cell_length_a     8.24334
_cell_length_b     8.24334
_cell_length_c     9.39473
_cell_angle_alpha  67.86170
_cell_angle_beta   67.86170
_cell_angle_gamma  52.91266
_cell_volume       461.94751
_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 0.16693 0.83307 0.25000 1.00000
  V2 V 0.83307 0.16693 0.75000 1.00000
  P1 P 0.97800 0.27201 0.34892 1.00000
  P2 P 0.72799 0.02200 0.15108 1.00000
  P3 P 0.61231 0.70908 0.29755 1.00000
  P4 P 0.02200 0.72799 0.65108 1.00000
  P5 P 0.29092 0.38769 0.20245 1.00000
  P6 P 0.70908 0.61231 0.79755 1.00000
  P7 P 0.38769 0.29092 0.70245 1.00000
  P8 P 0.27201 0.97800 0.84892 1.00000
  O1 O 0.88269 0.93065 0.25174 1.00000
  O2 O 0.48232 0.80664 0.76383 1.00000
  O3 O 0.30876 0.14840 0.84410 1.00000
  O4 O 0.69124 0.85160 0.15590 1.00000
  O5 O 0.10936 0.78420 0.48125 1.00000
  O6 O 0.21580 0.89064 0.01875 1.00000
  O7 O 0.74083 0.56935 0.95420 1.00000
  O8 O 0.25579 0.55763 0.26198 1.00000
  O9 O 0.43065 0.25917 0.54580 1.00000
  O10 O 0.89064 0.21580 0.51875 1.00000
  O11 O 0.51768 0.19336 0.23617 1.00000
  O12 O 0.56935 0.74083 0.45420 1.00000
  O13 O 0.25917 0.43065 0.04580 1.00000
  O14 O 0.44237 0.74421 0.23802 1.00000
  O15 O 0.93065 0.88269 0.75174 1.00000
  O16 O 0.80664 0.48232 0.26383 1.00000
  O17 O 0.85160 0.69124 0.65590 1.00000
  O18 O 0.78420 0.10936 0.98125 1.00000
  O19 O 0.19336 0.51768 0.73617 1.00000
  O20 O 0.74421 0.44237 0.73802 1.00000
  O21 O 0.06935 0.11731 0.24826 1.00000
  O22 O 0.11731 0.06935 0.74826 1.00000
  O23 O 0.14840 0.30876 0.34410 1.00000
  O24 O 0.55763 0.25579 0.76198 1.00000
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