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V2MoO6

Alexandria ALEX

Alex-ID: agm005648719 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
V2MoO6
Alex-ID
agm005648719
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
300.22
ų
Cell a
4.6074
Å
Cell b
8.6741
Å
Cell c
8.6741
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2MoO6
V
6.00 · 22.2%
Mo
3.00 · 11.1%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-2.2841
eV/atom
Corrected total energy
-238.1237
eV
Raw total energy
-204.7975
eV

Electronic Structure

Indirect band gap
0.4611
eV
Direct band gap
0.4611
eV
DOS at Fermi level
-0.1116
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

MoO2 VO2

Computed at

2023-07-09 02:54:02.712831

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: agm005648719).

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 agm005648719
data_agm005648719
_cell_length_a     4.60738
_cell_length_b     8.67411
_cell_length_c     8.67410
_cell_angle_alpha  120.00003
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       300.21612
_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 0.64819 0.64819 1.00000
  V2 V 0.50000 0.31392 0.31392 1.00000
  V3 V 1.00000 1.00000 0.35181 1.00000
  V4 V 0.50000 0.68608 0.00000 1.00000
  V5 V 0.50000 1.00000 0.68608 1.00000
  V6 V 1.00000 0.35181 0.00000 1.00000
  Mo1 Mo 0.49846 0.33333 0.66667 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Mo3 Mo 0.50154 0.66667 0.33333 1.00000
  O1 O 0.23095 0.78344 0.88587 1.00000
  O2 O 0.73328 0.54940 0.76413 1.00000
  O3 O 0.26530 0.42771 0.54504 1.00000
  O4 O 0.26530 0.45496 0.88267 1.00000
  O5 O 0.73328 0.21473 0.45060 1.00000
  O6 O 0.23095 0.10243 0.21656 1.00000
  O7 O 0.73328 0.23587 0.78527 1.00000
  O8 O 0.76905 0.89756 0.11413 1.00000
  O9 O 0.26530 0.11733 0.57229 1.00000
  O10 O 0.23095 0.11413 0.89756 1.00000
  O11 O 0.26672 0.78527 0.23587 1.00000
  O12 O 0.73470 0.88267 0.45496 1.00000
  O13 O 0.73470 0.57229 0.11733 1.00000
  O14 O 0.26672 0.76413 0.54940 1.00000
  O15 O 0.76905 0.88587 0.78344 1.00000
  O16 O 0.26672 0.45060 0.21473 1.00000
  O17 O 0.73470 0.54504 0.42771 1.00000
  O18 O 0.76905 0.21656 0.10244 1.00000
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