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NaSr2V2O6

Alexandria ALEX

Alex-ID: agm004572072 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaSr2V2O6
Alex-ID
agm004572072
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.11
ų
Cell a
5.9489
Å
Cell b
5.9489
Å
Cell c
6.8350
Å
α angle
64.20
°
β angle
64.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2V2O6
Na
1.00 · 9.1%
Sr
2.00 · 18.2%
V
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-2.4433
eV/atom
Corrected total energy
-79.5604
eV
Raw total energy
-71.9826
eV

Electronic Structure

Indirect band gap
0.7457
eV
Direct band gap
1.1926
eV
DOS at Fermi level
-0.0717
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sr16V8O31 Sr3V2O8 Na3VO4 NaVO2

Computed at

2022-06-24 18:02:45.986910

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: agm004572072).

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 agm004572072
data_agm004572072
_cell_length_a     5.94894
_cell_length_b     5.94894
_cell_length_c     6.83502
_cell_angle_alpha  64.20318
_cell_angle_beta   64.20318
_cell_angle_gamma  60.00000
_cell_volume       181.11419
_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
  Sr1 Sr 0.79842 0.79842 0.60473 1.00000
  Sr2 Sr 0.20158 0.20158 0.39527 1.00000
  V1 V 0.42055 0.42055 0.73836 1.00000
  V2 V 0.57945 0.57945 0.26164 1.00000
  O1 O 0.74119 0.74119 0.28377 1.00000
  O2 O 0.23385 0.74119 0.28377 1.00000
  O3 O 0.74119 0.23385 0.28377 1.00000
  O4 O 0.25881 0.76615 0.71623 1.00000
  O5 O 0.76615 0.25881 0.71623 1.00000
  O6 O 0.25881 0.25881 0.71623 1.00000
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