Navigation

HEAS Data Platform · Materials Science Database

Na(MoO3)2

Alexandria ALEX

Alex-ID: agm005658502 · Space group: C2/m (#12)

Basic Information

Formula
Na(MoO3)2
Alex-ID
agm005658502
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.05
ų
Cell a
3.8708
Å
Cell b
5.5627
Å
Cell c
7.5086
Å
α angle
103.11
°
β angle
89.99
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(MoO3)2
Na
1.00 · 11.1%
Mo
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-2.0462
eV/atom
Corrected total energy
-71.1466
eV
Raw total energy
-59.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
1.2443
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

Na2Mo2O7 MoO3 MoO2

Computed at

2023-07-12 21:46:28.960654

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: agm005658502).

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 agm005658502
data_agm005658502
_cell_length_a     3.87077
_cell_length_b     5.56272
_cell_length_c     7.50861
_cell_angle_alpha  103.11198
_cell_angle_beta   89.99043
_cell_angle_gamma  110.38075
_cell_volume       147.05188
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.77534 0.55045 0.32838 1.00000
  Mo2 Mo 0.22466 0.44955 0.67162 1.00000
  O1 O 0.26606 0.53203 0.40762 1.00000
  O2 O 0.73394 0.46797 0.59238 1.00000
  O3 O 0.06874 0.13806 0.71966 1.00000
  O4 O 0.64671 0.29341 0.12752 1.00000
  O5 O 0.93126 0.86194 0.28034 1.00000
  O6 O 0.35329 0.70659 0.87248 1.00000
Get direct link