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NaVMoO6

Alexandria ALEX

Alex-ID: agm005231017 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NaVMoO6
Alex-ID
agm005231017
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.74
ų
Cell a
5.1568
Å
Cell b
5.1568
Å
Cell c
7.3889
Å
α angle
69.58
°
β angle
69.58
°
γ angle
42.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVMoO6
Na
1.00 · 11.1%
V
1.00 · 11.1%
Mo
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.2180
eV/atom
Corrected total energy
-70.9799
eV
Raw total energy
-61.5532
eV

Electronic Structure

Indirect band gap
2.7929
eV
Direct band gap
2.8412
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABCD6_617_spg8

Decomposition

Na2Mo2O7 NaV3O8 MoO3

Computed at

2023-04-21 03:59:01.270089

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: agm005231017).

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 agm005231017
data_agm005231017
_cell_length_a     5.15685
_cell_length_b     5.15685
_cell_length_c     7.38894
_cell_angle_alpha  69.58367
_cell_angle_beta   69.58367
_cell_angle_gamma  42.34389
_cell_volume       122.74459
_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
  Na1 Na 0.99063 0.99063 0.01841 1.00000
  V1 V 0.18594 0.18594 0.35701 1.00000
  Mo1 Mo 0.81680 0.81680 0.62874 1.00000
  O1 O 0.66586 0.66586 0.85222 1.00000
  O2 O 0.31728 0.31728 0.13532 1.00000
  O3 O 0.30733 0.30733 0.55325 1.00000
  O4 O 0.69727 0.69727 0.43119 1.00000
  O5 O 0.97132 0.97132 0.70133 1.00000
  O6 O 0.01974 0.01974 0.32383 1.00000
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