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V2Zn3O11

Alexandria ALEX

Alex-ID: agm005263922 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
V2Zn3O11
Alex-ID
agm005263922
Elements
3
Sites
16
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
224.08
ų
Cell a
6.0351
Å
Cell b
6.0351
Å
Cell c
7.1039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Zn3O11
V
2.00 · 12.5%
Zn
3.00 · 18.8%
O
11.00 · 68.8%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-1.6206
eV/atom
Corrected total energy
-102.5415
eV
Raw total energy
-91.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3769
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B3C11_16_spg164

Decomposition

ZnO6 V2Zn2O7 ZnO

Computed at

2023-05-07 08:03:17.160104

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: agm005263922).

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 agm005263922
data_agm005263922
_cell_length_a     6.03513
_cell_length_b     6.03513
_cell_length_c     7.10394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.08020
_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 0.00000 0.00000 0.25165 1.00000
  V2 V 0.00000 0.00000 0.74835 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.65399 1.00000
  O2 O 0.66667 0.33333 0.34601 1.00000
  O3 O 0.15682 0.84318 0.33689 1.00000
  O4 O 0.84318 0.15682 0.66311 1.00000
  O5 O 0.15682 0.31364 0.33689 1.00000
  O6 O 0.84318 0.68636 0.66311 1.00000
  O7 O 0.68636 0.84318 0.33689 1.00000
  O8 O 0.31364 0.15682 0.66311 1.00000
  O9 O 0.33333 0.66667 0.84473 1.00000
  O10 O 0.66667 0.33333 0.15527 1.00000
  O11 O 0.00000 0.00000 0.00000 1.00000
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