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V2ZnO4

Alexandria ALEX

Alex-ID: agm005273458 · Space group: C2/m (#12)

Basic Information

Formula
V2ZnO4
Alex-ID
agm005273458
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.69
ų
Cell a
7.3366
Å
Cell b
7.3366
Å
Cell c
9.6337
Å
α angle
50.97
°
β angle
50.97
°
γ angle
22.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnO4
V
4.00 · 28.6%
Zn
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-2.1293
eV/atom
Corrected total energy
-108.5074
eV
Raw total energy
-96.1610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
2.4604
Total magnetisation
6.3279
μB

Additional Information

Prototype ID

AB2C4_840_spg12

Decomposition

V2ZnO4

Computed at

2022-12-12 11:03:15.914882

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: agm005273458).

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 agm005273458
data_agm005273458
_cell_length_a     7.33662
_cell_length_b     7.33662
_cell_length_c     9.63367
_cell_angle_alpha  50.96918
_cell_angle_beta   50.96918
_cell_angle_gamma  22.75163
_cell_volume       153.69453
_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 0.36020 0.36020 0.96445 1.00000
  V2 V 0.84896 0.84896 0.31317 1.00000
  V3 V 0.15104 0.15104 0.68683 1.00000
  V4 V 0.63980 0.63980 0.03555 1.00000
  Zn1 Zn 0.61277 0.61277 0.38239 1.00000
  Zn2 Zn 0.38723 0.38723 0.61761 1.00000
  O1 O 0.14078 0.14078 0.89754 1.00000
  O2 O 0.53400 0.53400 0.76880 1.00000
  O3 O 0.46600 0.46600 0.23120 1.00000
  O4 O 0.85922 0.85922 0.10246 1.00000
  O5 O 0.82932 0.82932 0.84589 1.00000
  O6 O 0.21199 0.21199 0.42677 1.00000
  O7 O 0.17068 0.17068 0.15411 1.00000
  O8 O 0.78801 0.78801 0.57323 1.00000
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