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V(PO3)4

Alexandria ALEX

Alex-ID: agm005289937 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
V(PO3)4
Alex-ID
agm005289937
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
436.05
ų
Cell a
6.9838
Å
Cell b
6.9838
Å
Cell c
9.4328
Å
α angle
88.64
°
β angle
88.64
°
γ angle
108.45
°

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
0.0346
eV/atom
Formation energy
-2.5150
eV/atom
Corrected total energy
-266.0226
eV
Raw total energy
-245.8036
eV

Electronic Structure

Indirect band gap
1.2111
eV
Direct band gap
1.2385
eV
DOS at Fermi level
-0.0051
Total magnetisation
1.9414
μB

Additional Information

Prototype ID

AB4C12_0_spg15

Decomposition

VP2O7 P2O5

Computed at

2024-10-14 01:41:58

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: agm005289937).

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 agm005289937
data_agm005289937
_cell_length_a     6.98380
_cell_length_b     6.98380
_cell_length_c     9.43279
_cell_angle_alpha  88.63692
_cell_angle_beta   88.63692
_cell_angle_gamma  108.45353
_cell_volume       436.05222
_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 0.61364 0.38636 0.25000 1.00000
  V2 V 0.38636 0.61364 0.75000 1.00000
  P1 P 0.70495 0.77753 0.47350 1.00000
  P2 P 0.77753 0.70495 0.97350 1.00000
  P3 P 0.77816 0.12557 0.03494 1.00000
  P4 P 0.87443 0.22184 0.46506 1.00000
  P5 P 0.12557 0.77816 0.53494 1.00000
  P6 P 0.22184 0.87443 0.96506 1.00000
  P7 P 0.22247 0.29505 0.02650 1.00000
  P8 P 0.29505 0.22247 0.52650 1.00000
  O1 O 0.54881 0.77675 0.58771 1.00000
  O2 O 0.63308 0.63177 0.35456 1.00000
  O3 O 0.73345 0.88358 0.05429 1.00000
  O4 O 0.63177 0.63308 0.85456 1.00000
  O5 O 0.63326 0.15583 0.15147 1.00000
  O6 O 0.77675 0.54881 0.08771 1.00000
  O7 O 0.88358 0.73345 0.55429 1.00000
  O8 O 0.79985 0.22609 0.61034 1.00000
  O9 O 0.77391 0.20015 0.88966 1.00000
  O10 O 0.84417 0.36674 0.34853 1.00000
  O11 O 0.99470 0.79461 0.89835 1.00000
  O12 O 0.79461 0.99470 0.39835 1.00000
  O13 O 0.20539 0.00530 0.60165 1.00000
  O14 O 0.00530 0.20539 0.10165 1.00000
  O15 O 0.15583 0.63326 0.65147 1.00000
  O16 O 0.22609 0.79985 0.11034 1.00000
  O17 O 0.20015 0.77391 0.38966 1.00000
  O18 O 0.11642 0.26655 0.44571 1.00000
  O19 O 0.22325 0.45119 0.91229 1.00000
  O20 O 0.36674 0.84417 0.84853 1.00000
  O21 O 0.36823 0.36692 0.14544 1.00000
  O22 O 0.26655 0.11642 0.94571 1.00000
  O23 O 0.36692 0.36823 0.64544 1.00000
  O24 O 0.45119 0.22325 0.41229 1.00000
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