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Na2V2SiO6

Alexandria ALEX

Alex-ID: agm004580680 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2V2SiO6
Alex-ID
agm004580680
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.16
ų
Cell a
4.8872
Å
Cell b
4.8872
Å
Cell c
5.7421
Å
α angle
98.04
°
β angle
98.04
°
γ angle
115.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2V2SiO6
Na
2.00 · 18.2%
V
2.00 · 18.2%
Si
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
-2.3320
eV/atom
Corrected total energy
-81.7000
eV
Raw total energy
-74.1223
eV

Electronic Structure

Indirect band gap
0.8697
eV
Direct band gap
0.8895
eV
DOS at Fermi level
-0.0386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

V2O3 Na2SiO3

Computed at

2022-06-24 17:26:32.655375

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: agm004580680).

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 agm004580680
data_agm004580680
_cell_length_a     4.88717
_cell_length_b     4.88717
_cell_length_c     5.74207
_cell_angle_alpha  98.04417
_cell_angle_beta   98.04417
_cell_angle_gamma  115.76047
_cell_volume       119.16167
_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 0.81940 0.18060 0.00000 1.00000
  Na2 Na 0.18060 0.81940 0.00000 1.00000
  V1 V 0.35917 0.64083 0.50000 1.00000
  V2 V 0.64083 0.35917 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77769 0.77769 0.70335 1.00000
  O2 O 0.05304 0.36519 0.67699 1.00000
  O3 O 0.22231 0.22231 0.29665 1.00000
  O4 O 0.36519 0.05304 0.67699 1.00000
  O5 O 0.94696 0.63481 0.32301 1.00000
  O6 O 0.63481 0.94696 0.32301 1.00000
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