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V2ZnO4

Alexandria ALEX

Alex-ID: agm005243191 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
V2ZnO4
Alex-ID
agm005243191
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
318.97
ų
Cell a
5.1895
Å
Cell b
5.9669
Å
Cell c
10.3008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ZnO4
V
8.00 · 28.6%
Zn
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-2.1541
eV/atom
Corrected total energy
-217.7079
eV
Raw total energy
-193.0152
eV

Electronic Structure

Indirect band gap
1.5377
eV
Direct band gap
1.5389
eV
DOS at Fermi level
-0.0001
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

V2ZnO4

Computed at

2022-12-13 02:03:33.692541

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: agm005243191).

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 agm005243191
data_agm005243191
_cell_length_a     5.18952
_cell_length_b     5.96692
_cell_length_c     10.30079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.96861
_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 0.01308 0.50000 0.23296 1.00000
  V2 V 0.01308 0.50000 0.76704 1.00000
  V3 V 0.98692 0.00000 0.26704 1.00000
  V4 V 0.98692 0.00000 0.73296 1.00000
  V5 V 0.50000 0.25000 0.25000 1.00000
  V6 V 0.50000 0.75000 0.75000 1.00000
  V7 V 0.50000 0.75000 0.25000 1.00000
  V8 V 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.35188 0.00000 0.50000 1.00000
  Zn2 Zn 0.64812 0.50000 0.00000 1.00000
  Zn3 Zn 0.03217 0.00000 0.00000 1.00000
  Zn4 Zn 0.96783 0.50000 0.50000 1.00000
  O1 O 0.35801 0.50000 0.14058 1.00000
  O2 O 0.35801 0.50000 0.85942 1.00000
  O3 O 0.64199 0.00000 0.35942 1.00000
  O4 O 0.64199 0.00000 0.64058 1.00000
  O5 O 0.69429 0.50000 0.34758 1.00000
  O6 O 0.69429 0.50000 0.65242 1.00000
  O7 O 0.30571 0.00000 0.15242 1.00000
  O8 O 0.30571 0.00000 0.84758 1.00000
  O9 O 0.16528 0.25361 0.36298 1.00000
  O10 O 0.16528 0.74639 0.63702 1.00000
  O11 O 0.83472 0.75361 0.13702 1.00000
  O12 O 0.83472 0.24639 0.86298 1.00000
  O13 O 0.83472 0.24639 0.13702 1.00000
  O14 O 0.83472 0.75361 0.86298 1.00000
  O15 O 0.16528 0.74639 0.36298 1.00000
  O16 O 0.16528 0.25361 0.63702 1.00000
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