Navigation

HEAS Data Platform · Materials Science Database

V2ZnO5

Alexandria ALEX

Alex-ID: agm005252644 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
V2ZnO5
Alex-ID
agm005252644
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
198.82
ų
Cell a
3.4259
Å
Cell b
4.9110
Å
Cell c
11.8172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnO5
V
4.00 · 25.0%
Zn
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-2.1747
eV/atom
Corrected total energy
-123.4088
eV
Raw total energy
-109.6579
eV

Electronic Structure

Indirect band gap
1.8405
eV
Direct band gap
1.9478
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

V3Zn2O8 VO2

Computed at

2023-05-07 09:53:03.269978

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: agm005252644).

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 agm005252644
data_agm005252644
_cell_length_a     3.42590
_cell_length_b     4.91100
_cell_length_c     11.81721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.81948
_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 0.40395 0.84979 1.00000
  V2 V 0.50000 0.59605 0.65021 1.00000
  V3 V 0.50000 0.59605 0.34979 1.00000
  V4 V 0.00000 0.40395 0.15021 1.00000
  Zn1 Zn 0.50000 0.83373 0.00000 1.00000
  Zn2 Zn 0.00000 0.16627 0.50000 1.00000
  O1 O 0.50000 0.41084 0.50000 1.00000
  O2 O 0.00000 0.58916 0.00000 1.00000
  O3 O 0.50000 0.57347 0.82207 1.00000
  O4 O 0.00000 0.42653 0.67793 1.00000
  O5 O 0.50000 0.57347 0.17793 1.00000
  O6 O 0.00000 0.42653 0.32207 1.00000
  O7 O 0.00000 0.07274 0.11364 1.00000
  O8 O 0.50000 0.92726 0.38636 1.00000
  O9 O 0.50000 0.92726 0.61364 1.00000
  O10 O 0.00000 0.07274 0.88636 1.00000
Get direct link