Navigation

HEAS Data Platform · Materials Science Database

NaMoO4

Alexandria ALEX

Alex-ID: agm003733669 · Space group: C2/c (#15)

Basic Information

Formula
NaMoO4
Alex-ID
agm003733669
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.05
ų
Cell a
5.6659
Å
Cell b
5.0749
Å
Cell c
6.9077
Å
α angle
110.59
°
β angle
113.34
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoO4
Na
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-1.8243
eV/atom
Corrected total energy
-85.8578
eV
Raw total energy
-73.1775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
6.8267
Total magnetisation
2.0325
μB

Additional Information

Prototype ID

ABC4_1551_spg15

Decomposition

Na2O9 Na2Mo2O7 MoO3

Computed at

2022-04-18 19:56:34.987908

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: agm003733669).

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 agm003733669
data_agm003733669
_cell_length_a     5.66592
_cell_length_b     5.07490
_cell_length_c     6.90771
_cell_angle_alpha  110.59371
_cell_angle_beta   113.33740
_cell_angle_gamma  92.17959
_cell_volume       167.04555
_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 0.36949 0.61949 0.23897 1.00000
  Na2 Na 0.63051 0.38051 0.76103 1.00000
  Mo1 Mo 0.11325 0.86325 0.72649 1.00000
  Mo2 Mo 0.88675 0.13675 0.27351 1.00000
  O1 O 0.93640 0.28015 0.08914 1.00000
  O2 O 0.65274 0.80899 0.08914 1.00000
  O3 O 0.25802 0.60720 0.56136 1.00000
  O4 O 0.74198 0.39280 0.43864 1.00000
  O5 O 0.19665 0.04584 0.43864 1.00000
  O6 O 0.34726 0.19101 0.91086 1.00000
  O7 O 0.80335 0.95416 0.56136 1.00000
  O8 O 0.06360 0.71985 0.91086 1.00000
Get direct link