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VZnMoO6

Alexandria ALEX

Alex-ID: agm076008554 · Space group: P1 (#1)

Basic Information

Formula
VZnMoO6
Alex-ID
agm076008554
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.53
ų
Cell a
5.7168
Å
Cell b
5.7294
Å
Cell c
6.2577
Å
α angle
87.46
°
β angle
91.25
°
γ angle
120.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnMoO6
V
1.00 · 11.1%
Zn
1.00 · 11.1%
Mo
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-2.0676
eV/atom
Corrected total energy
-69.5858
eV
Raw total energy
-60.1591
eV

Electronic Structure

Indirect band gap
1.6680
eV
Direct band gap
1.7968
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_166_spg1

Decomposition

ZnMoO4 VO2

Computed at

2025-04-01 11:34:41

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: agm076008554).

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 agm076008554
data_agm076008554
_cell_length_a     5.71678
_cell_length_b     5.72944
_cell_length_c     6.25767
_cell_angle_alpha  87.46030
_cell_angle_beta   91.24761
_cell_angle_gamma  120.98982
_cell_volume       175.53390
_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 0.07473 0.88206 0.36475 1.00000
  Zn1 Zn 0.57669 0.91034 0.07566 1.00000
  Mo1 Mo 0.50616 0.40407 0.72442 1.00000
  O1 O 0.33107 0.81853 0.31215 1.00000
  O2 O 0.59887 0.22962 0.91781 1.00000
  O3 O 0.79141 0.59331 0.54179 1.00000
  O4 O 0.20782 0.16173 0.57648 1.00000
  O5 O 0.43231 0.62905 0.85376 1.00000
  O6 O 0.92517 0.95858 0.15355 1.00000
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