Navigation

HEAS Data Platform · Materials Science Database

NaSiMoO4

Alexandria ALEX

Alex-ID: agm005059166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaSiMoO4
Alex-ID
agm005059166
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.50
ų
Cell a
5.1977
Å
Cell b
5.1977
Å
Cell c
6.8718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSiMoO4
Na
2.00 · 14.3%
Si
2.00 · 14.3%
Mo
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.5571
eV/atom
Corrected total energy
-110.6112
eV
Raw total energy
-97.9309
eV

Electronic Structure

Indirect band gap
2.8172
eV
Direct band gap
2.8172
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_532_spg63

Decomposition

NaSi2MoO6 Na2SiO3 Mo MoO2

Computed at

2022-07-16 04:53:46.842187

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: agm005059166).

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 agm005059166
data_agm005059166
_cell_length_a     5.19773
_cell_length_b     5.19773
_cell_length_c     6.87183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.25294
_cell_volume       166.50239
_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 0.81818 0.18182 0.25000 1.00000
  Na2 Na 0.18182 0.81818 0.75000 1.00000
  Si1 Si 0.15956 0.84044 0.25000 1.00000
  Si2 Si 0.84044 0.15956 0.75000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  O1 O 0.20212 0.28978 0.75000 1.00000
  O2 O 0.71022 0.79788 0.75000 1.00000
  O3 O 0.73614 0.26386 0.94244 1.00000
  O4 O 0.73614 0.26386 0.55756 1.00000
  O5 O 0.26386 0.73614 0.05756 1.00000
  O6 O 0.26386 0.73614 0.44244 1.00000
  O7 O 0.79788 0.71022 0.25000 1.00000
  O8 O 0.28978 0.20212 0.25000 1.00000
Get direct link