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RbNaV2O6

Alexandria ALEX

Alex-ID: agm004976201 · Space group: C2/c (#15)

Basic Information

Formula
RbNaV2O6
Alex-ID
agm004976201
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
373.33
ų
Cell a
6.0056
Å
Cell b
8.0606
Å
Cell c
8.0606
Å
α angle
94.49
°
β angle
79.00
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaV2O6
Rb
2.00 · 10.0%
Na
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-2.3753
eV/atom
Corrected total energy
-148.0529
eV
Raw total energy
-132.8974
eV

Electronic Structure

Indirect band gap
3.1090
eV
Direct band gap
3.1318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1498_spg15

Decomposition

RbVO3 NaVO3

Computed at

2022-07-31 00:35:41.261991

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: agm004976201).

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 agm004976201
data_agm004976201
_cell_length_a     6.00561
_cell_length_b     8.06060
_cell_length_c     8.06060
_cell_angle_alpha  94.49090
_cell_angle_beta   79.00225
_cell_angle_gamma  79.00225
_cell_volume       373.32999
_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
  Rb1 Rb 0.25000 0.89186 0.10814 1.00000
  Rb2 Rb 0.75000 0.10814 0.89186 1.00000
  Na1 Na 0.25000 0.25323 0.74677 1.00000
  Na2 Na 0.75000 0.74677 0.25323 1.00000
  V1 V 0.30690 0.77688 0.62009 1.00000
  V2 V 0.19310 0.37991 0.22312 1.00000
  V3 V 0.69310 0.22312 0.37991 1.00000
  V4 V 0.80690 0.62009 0.77688 1.00000
  O1 O 0.22918 0.96105 0.75206 1.00000
  O2 O 0.27082 0.24794 0.03895 1.00000
  O3 O 0.77082 0.03895 0.24794 1.00000
  O4 O 0.72918 0.75206 0.96105 1.00000
  O5 O 0.38189 0.81740 0.41909 1.00000
  O6 O 0.11811 0.58091 0.18260 1.00000
  O7 O 0.61811 0.18260 0.58091 1.00000
  O8 O 0.88189 0.41909 0.81740 1.00000
  O9 O 0.05720 0.67484 0.64421 1.00000
  O10 O 0.44280 0.35579 0.32516 1.00000
  O11 O 0.94280 0.32516 0.35579 1.00000
  O12 O 0.55720 0.64421 0.67484 1.00000
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