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V2ZnPbO6

Alexandria ALEX

Alex-ID: agm004976337 · Space group: C2/c (#15)

Basic Information

Formula
V2ZnPbO6
Alex-ID
agm004976337
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.41
ų
Cell a
6.3555
Å
Cell b
7.3611
Å
Cell c
7.3611
Å
α angle
103.22
°
β angle
74.92
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnPbO6
V
4.00 · 20.0%
Zn
2.00 · 10.0%
Pb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-2.1097
eV/atom
Corrected total energy
-148.1398
eV
Raw total energy
-132.9843
eV

Electronic Structure

Indirect band gap
1.3916
eV
Direct band gap
1.4110
eV
DOS at Fermi level
-0.0005
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_531_spg15

Decomposition

V2ZnO4 V2Pb2O7 ZnO

Computed at

2022-07-31 13:48:19.933546

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: agm004976337).

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 agm004976337
data_agm004976337
_cell_length_a     6.35549
_cell_length_b     7.36113
_cell_length_c     7.36113
_cell_angle_alpha  103.21750
_cell_angle_beta   74.91687
_cell_angle_gamma  74.91687
_cell_volume       304.40680
_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 0.34123 0.71069 0.55186 1.00000
  V2 V 0.15877 0.44814 0.28931 1.00000
  V3 V 0.65877 0.28931 0.44814 1.00000
  V4 V 0.84123 0.55186 0.71069 1.00000
  Zn1 Zn 0.25000 0.19452 0.80548 1.00000
  Zn2 Zn 0.75000 0.80548 0.19452 1.00000
  Pb1 Pb 0.25000 0.91048 0.08952 1.00000
  Pb2 Pb 0.75000 0.08952 0.91048 1.00000
  O1 O 0.19185 0.93653 0.79132 1.00000
  O2 O 0.30815 0.20868 0.06347 1.00000
  O3 O 0.80815 0.06347 0.20868 1.00000
  O4 O 0.69185 0.79132 0.93653 1.00000
  O5 O 0.46168 0.81584 0.38371 1.00000
  O6 O 0.03832 0.61629 0.18416 1.00000
  O7 O 0.53832 0.18416 0.61629 1.00000
  O8 O 0.96168 0.38371 0.81584 1.00000
  O9 O 0.05001 0.65760 0.56883 1.00000
  O10 O 0.44999 0.43117 0.34240 1.00000
  O11 O 0.94999 0.34240 0.43117 1.00000
  O12 O 0.55001 0.56883 0.65760 1.00000
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