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V4ZnO6

Alexandria ALEX

Alex-ID: agm005242787 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
V4ZnO6
Alex-ID
agm005242787
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.05
ų
Cell a
5.2653
Å
Cell b
5.2653
Å
Cell c
15.7153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4ZnO6
V
8.00 · 36.4%
Zn
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-2.0917
eV/atom
Corrected total energy
-181.0221
eV
Raw total energy
-159.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.8445
Total magnetisation
20.0004
μB

Additional Information

Prototype ID

AB4C6_331_spg63

Decomposition

V2O3 Zn

Computed at

2023-05-09 04:37:12.108108

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: agm005242787).

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 agm005242787
data_agm005242787
_cell_length_a     5.26525
_cell_length_b     5.26525
_cell_length_c     15.71529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.34942
_cell_volume       235.05198
_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 0.13260 0.86740 0.54726 1.00000
  V2 V 0.60813 0.39187 0.13857 1.00000
  V3 V 0.86740 0.13260 0.45274 1.00000
  V4 V 0.39187 0.60813 0.86143 1.00000
  V5 V 0.13260 0.86740 0.95274 1.00000
  V6 V 0.86740 0.13260 0.04726 1.00000
  V7 V 0.39187 0.60813 0.63857 1.00000
  V8 V 0.60813 0.39187 0.36143 1.00000
  Zn1 Zn 0.35659 0.64341 0.25000 1.00000
  Zn2 Zn 0.64341 0.35659 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.97128 0.02872 0.33830 1.00000
  O4 O 0.02872 0.97128 0.66170 1.00000
  O5 O 0.02872 0.97128 0.83830 1.00000
  O6 O 0.97128 0.02872 0.16170 1.00000
  O7 O 0.22573 0.77427 0.42222 1.00000
  O8 O 0.77427 0.22573 0.57778 1.00000
  O9 O 0.77427 0.22573 0.92222 1.00000
  O10 O 0.22573 0.77427 0.07778 1.00000
  O11 O 0.71691 0.28309 0.25000 1.00000
  O12 O 0.28309 0.71691 0.75000 1.00000
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