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VPO5

Alexandria ALEX

Alex-ID: agm005239662 · Space group: C2/m (#12)

Basic Information

Formula
VPO5
Alex-ID
agm005239662
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.36
ų
Cell a
5.7367
Å
Cell b
5.7367
Å
Cell c
6.2523
Å
α angle
79.17
°
β angle
79.17
°
γ angle
66.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPO5
V
2.00 · 14.3%
P
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.4880
eV/atom
Corrected total energy
-113.4715
eV
Raw total energy
-103.0846
eV

Electronic Structure

Indirect band gap
1.9020
eV
Direct band gap
2.1593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_604_spg12

Decomposition

VPO5

Computed at

2023-05-06 19:58:17.317787

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: agm005239662).

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 agm005239662
data_agm005239662
_cell_length_a     5.73667
_cell_length_b     5.73667
_cell_length_c     6.25228
_cell_angle_alpha  79.16787
_cell_angle_beta   79.16787
_cell_angle_gamma  66.12213
_cell_volume       183.35640
_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 0.80553 0.80553 0.72732 1.00000
  V2 V 0.19447 0.19447 0.27268 1.00000
  P1 P 0.75218 0.75218 0.25009 1.00000
  P2 P 0.24782 0.24782 0.74991 1.00000
  O1 O 0.63593 0.63593 0.77856 1.00000
  O2 O 0.36407 0.36407 0.22144 1.00000
  O3 O 0.85731 0.85731 0.40686 1.00000
  O4 O 0.14269 0.14269 0.59314 1.00000
  O5 O 0.85343 0.45504 0.28993 1.00000
  O6 O 0.45504 0.85343 0.28993 1.00000
  O7 O 0.14657 0.54496 0.71007 1.00000
  O8 O 0.54496 0.14657 0.71007 1.00000
  O9 O 0.15522 0.15522 0.98731 1.00000
  O10 O 0.84478 0.84478 0.01269 1.00000
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