Navigation

HEAS Data Platform · Materials Science Database

VP2O7

Alexandria ALEX

Alex-ID: agm005225068 · Space group: I-42d (#122)

Basic Information

Formula
VP2O7
Alex-ID
agm005225068
Elements
3
Sites
20
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
244.86
ų
Cell a
8.2404
Å
Cell b
8.2404
Å
Cell c
8.2404
Å
α angle
93.06
°
β angle
93.06
°
γ angle
153.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VP2O7
V
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-2.5211
eV/atom
Corrected total energy
-159.7126
eV
Raw total energy
-146.5165
eV

Electronic Structure

Indirect band gap
1.1591
eV
Direct band gap
1.2043
eV
DOS at Fermi level
-0.0032
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C7_140_spg122

Decomposition

VP2O7

Computed at

2023-05-08 13:18:42.341634

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: agm005225068).

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 agm005225068
data_agm005225068
_cell_length_a     8.24038
_cell_length_b     8.24038
_cell_length_c     8.24038
_cell_angle_alpha  93.06291
_cell_angle_beta   93.06291
_cell_angle_gamma  153.26990
_cell_volume       244.86406
_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 0.25000 0.75000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.96851 0.87500 0.59351 1.00000
  P2 P 0.62500 0.03149 0.90649 1.00000
  P3 P 0.12500 0.71851 0.09351 1.00000
  P4 P 0.28149 0.37500 0.40649 1.00000
  O1 O 0.86040 0.79427 0.75769 1.00000
  O2 O 0.20573 0.96342 0.06614 1.00000
  O3 O 0.03658 0.10271 0.24231 1.00000
  O4 O 0.38960 0.64729 0.43386 1.00000
  O5 O 0.35271 0.78658 0.74231 1.00000
  O6 O 0.80936 0.37500 0.93436 1.00000
  O7 O 0.04427 0.61040 0.25769 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
  O9 O 0.89729 0.13960 0.93386 1.00000
  O10 O 0.44064 0.87500 0.06564 1.00000
  O11 O 0.21342 0.95573 0.56614 1.00000
  O12 O 0.12500 0.19064 0.56564 1.00000
  O13 O 0.75000 0.25000 0.50000 1.00000
  O14 O 0.62500 0.55936 0.43436 1.00000
Get direct link