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V2PbO2

Alexandria ALEX

Alex-ID: agm005220192 · Space group: I4_1/amd (#141)

Basic Information

Formula
V2PbO2
Alex-ID
agm005220192
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
338.05
ų
Cell a
7.6746
Å
Cell b
7.6746
Å
Cell c
7.6746
Å
α angle
115.42
°
β angle
115.42
°
γ angle
98.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PbO2
V
8.00 · 40.0%
Pb
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.9841
eV/atom
Formation energy
-0.6776
eV/atom
Corrected total energy
-140.9990
eV
Raw total energy
-121.9247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
5.7558
Total magnetisation
20.5657
μB

Additional Information

Prototype ID

AB2C2_1035_spg141

Decomposition

V2O3 V Pb

Computed at

2024-10-12 18:35:53

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: agm005220192).

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 agm005220192
data_agm005220192
_cell_length_a     7.67459
_cell_length_b     7.67459
_cell_length_c     7.67459
_cell_angle_alpha  115.42283
_cell_angle_beta   115.42283
_cell_angle_gamma  98.12944
_cell_volume       338.05328
_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 0.49570 0.17140 0.67570 1.00000
  V2 V 0.49570 0.82001 0.32430 1.00000
  V3 V 0.57001 0.74570 0.82430 1.00000
  V4 V 0.25430 0.42999 0.17570 1.00000
  V5 V 0.25430 0.07860 0.82430 1.00000
  V6 V 0.92140 0.74570 0.17570 1.00000
  V7 V 0.17999 0.50430 0.67570 1.00000
  V8 V 0.82860 0.50430 0.32430 1.00000
  Pb1 Pb 0.87500 0.12500 0.25000 1.00000
  Pb2 Pb 0.87500 0.62500 0.75000 1.00000
  Pb3 Pb 0.37500 0.12500 0.25000 1.00000
  Pb4 Pb 0.87500 0.12500 0.75000 1.00000
  O1 O 0.63567 0.48130 0.84563 1.00000
  O2 O 0.63567 0.79004 0.15437 1.00000
  O3 O 0.54004 0.88567 0.65437 1.00000
  O4 O 0.11433 0.45996 0.34563 1.00000
  O5 O 0.11433 0.76870 0.65437 1.00000
  O6 O 0.23130 0.88567 0.34563 1.00000
  O7 O 0.20996 0.36433 0.84563 1.00000
  O8 O 0.51870 0.36433 0.15437 1.00000
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