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HEAS Data Platform · Materials Science Database

V2PbO6

Alexandria ALEX

Alex-ID: agm005670069 · Space group: C2/c (#15)

Basic Information

Formula
V2PbO6
Alex-ID
agm005670069
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
337.16
ų
Cell a
6.0223
Å
Cell b
7.6976
Å
Cell c
7.6976
Å
α angle
87.07
°
β angle
76.42
°
γ angle
76.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PbO6
V
4.00 · 22.2%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-2.2171
eV/atom
Corrected total energy
-143.2978
eV
Raw total energy
-128.1424
eV

Electronic Structure

Indirect band gap
2.5695
eV
Direct band gap
2.6040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1349_spg15

Decomposition

V2PbO6

Computed at

2023-07-09 03:44:19.176356

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: agm005670069).

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 agm005670069
data_agm005670069
_cell_length_a     6.02231
_cell_length_b     7.69757
_cell_length_c     7.69757
_cell_angle_alpha  87.06785
_cell_angle_beta   76.42119
_cell_angle_gamma  76.42120
_cell_volume       337.16440
_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 0.26755 0.62743 0.77749 1.00000
  V2 V 0.23245 0.22251 0.37257 1.00000
  V3 V 0.73245 0.37257 0.22251 1.00000
  V4 V 0.76755 0.77749 0.62743 1.00000
  Pb1 Pb 0.25000 0.12278 0.87722 1.00000
  Pb2 Pb 0.75000 0.87722 0.12278 1.00000
  O1 O 0.54926 0.64797 0.64067 1.00000
  O2 O 0.95074 0.35933 0.35203 1.00000
  O3 O 0.45074 0.35203 0.35933 1.00000
  O4 O 0.04926 0.64067 0.64797 1.00000
  O5 O 0.79482 0.88496 0.43150 1.00000
  O6 O 0.70518 0.56850 0.11504 1.00000
  O7 O 0.20518 0.11504 0.56850 1.00000
  O8 O 0.29482 0.43150 0.88496 1.00000
  O9 O 0.16422 0.80046 0.92735 1.00000
  O10 O 0.33578 0.07265 0.19954 1.00000
  O11 O 0.83578 0.19954 0.07265 1.00000
  O12 O 0.66422 0.92735 0.80046 1.00000
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