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HEAS Data Platform · Materials Science Database

V2PbO6

Alexandria ALEX

Alex-ID: agm005233317 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
V2PbO6
Alex-ID
agm005233317
Elements
3
Sites
27
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
571.82
ų
Cell a
8.5303
Å
Cell b
8.5303
Å
Cell c
9.0222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PbO6
V
6.00 · 22.2%
Pb
3.00 · 11.1%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-2.1193
eV/atom
Corrected total energy
-212.3061
eV
Raw total energy
-189.5729
eV

Electronic Structure

Indirect band gap
2.4349
eV
Direct band gap
2.4591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_426_spg21

Decomposition

V2PbO6

Computed at

2023-05-11 05:43:01.161304

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: agm005233317).

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 agm005233317
data_agm005233317
_cell_length_a     8.53031
_cell_length_b     8.53031
_cell_length_c     9.02215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.42413
_cell_volume       571.82329
_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 0.26327 0.35242 0.25100 1.00000
  V2 V 0.73673 0.64758 0.25100 1.00000
  V3 V 0.35242 0.26327 0.74900 1.00000
  V4 V 0.64758 0.73673 0.74900 1.00000
  V5 V 0.00000 0.50000 0.23702 1.00000
  V6 V 0.50000 0.00000 0.76298 1.00000
  Pb1 Pb 0.87237 0.12763 0.50000 1.00000
  Pb2 Pb 0.12763 0.87237 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15434 0.67460 0.33970 1.00000
  O2 O 0.84566 0.32540 0.33970 1.00000
  O3 O 0.67460 0.15434 0.66030 1.00000
  O4 O 0.32540 0.84566 0.66030 1.00000
  O5 O 0.19599 0.35971 0.42281 1.00000
  O6 O 0.80401 0.64029 0.42281 1.00000
  O7 O 0.35971 0.19599 0.57719 1.00000
  O8 O 0.64029 0.80401 0.57719 1.00000
  O9 O 0.87824 0.59006 0.13216 1.00000
  O10 O 0.50000 0.50000 0.77889 1.00000
  O11 O 0.50000 0.50000 0.22111 1.00000
  O12 O 0.20458 0.13481 0.21152 1.00000
  O13 O 0.79542 0.86519 0.21152 1.00000
  O14 O 0.13481 0.20458 0.78848 1.00000
  O15 O 0.86519 0.79542 0.78848 1.00000
  O16 O 0.40994 0.12176 0.86784 1.00000
  O17 O 0.59006 0.87824 0.86784 1.00000
  O18 O 0.12176 0.40994 0.13216 1.00000
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