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Na2VSiO5

Alexandria ALEX

Alex-ID: agm005150116 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Na2VSiO5
Alex-ID
agm005150116
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
223.92
ų
Cell a
2.9317
Å
Cell b
7.2615
Å
Cell c
10.7393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VSiO5
Na
4.00 · 22.2%
V
2.00 · 11.1%
Si
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-2.5490
eV/atom
Corrected total energy
-129.8238
eV
Raw total energy
-119.4369
eV

Electronic Structure

Indirect band gap
2.2660
eV
Direct band gap
2.2660
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

NaV(SiO3)2 Na3VO4

Computed at

2023-01-17 14:39:00.754891

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: agm005150116).

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 agm005150116
data_agm005150116
_cell_length_a     2.93174
_cell_length_b     7.26154
_cell_length_c     10.73925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.64618
_cell_volume       223.92036
_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 0.86922 0.73844 0.81205 1.00000
  Na2 Na 0.08213 0.16426 0.65532 1.00000
  Na3 Na 0.13078 0.26156 0.31205 1.00000
  Na4 Na 0.91787 0.83574 0.15532 1.00000
  V1 V 0.77187 0.54374 0.54374 1.00000
  V2 V 0.22813 0.45626 0.04374 1.00000
  Si1 Si 0.56100 0.12199 0.92479 1.00000
  Si2 Si 0.43900 0.87801 0.42479 1.00000
  O1 O 0.34430 0.68860 0.00718 1.00000
  O2 O 0.67766 0.35532 0.92423 1.00000
  O3 O 0.50962 0.01923 0.79378 1.00000
  O4 O 0.28945 0.57890 0.65886 1.00000
  O5 O 0.96067 0.92133 0.50401 1.00000
  O6 O 0.65570 0.31140 0.50718 1.00000
  O7 O 0.32234 0.64468 0.42423 1.00000
  O8 O 0.49038 0.98077 0.29378 1.00000
  O9 O 0.71055 0.42110 0.15886 1.00000
  O10 O 0.03933 0.07867 0.00401 1.00000
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