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Rb2V2O5

Alexandria ALEX

Alex-ID: agm005525902 · Space group: Ima2 (#46)

Basic Information

Formula
Rb2V2O5
Alex-ID
agm005525902
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
297.10
ų
Cell a
8.5489
Å
Cell b
8.5489
Å
Cell c
8.5489
Å
α angle
137.08
°
β angle
134.94
°
γ angle
63.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2V2O5
O
10.00 · 55.6%
Rb
4.00 · 22.2%
V
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-2.1947
eV/atom
Corrected total energy
-129.4314
eV
Raw total energy
-115.6805
eV

Electronic Structure

Indirect band gap
0.6864
eV
Direct band gap
0.9216
eV
DOS at Fermi level
-0.0732
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B2C5_249_spg46

Decomposition

Rb4V2O7 V2O3

Computed at

2023-08-12 10:48:52

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: agm005525902).

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 agm005525902
data_agm005525902
_cell_length_a     8.54887
_cell_length_b     8.54887
_cell_length_c     8.54887
_cell_angle_alpha  137.08338
_cell_angle_beta   134.94207
_cell_angle_gamma  63.97668
_cell_volume       297.10056
_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
  O1 O 0.29028 0.29114 0.56414 1.00000
  O2 O 0.70972 0.27385 0.00086 1.00000
  O3 O 0.22701 0.79114 0.00086 1.00000
  O4 O 0.77299 0.77385 0.56414 1.00000
  O5 O 0.89438 0.85240 0.02898 1.00000
  O6 O 0.10562 0.13460 0.95802 1.00000
  O7 O 0.32342 0.35240 0.95802 1.00000
  O8 O 0.67658 0.63460 0.02898 1.00000
  O9 O 0.51230 0.47845 0.49076 1.00000
  O10 O 0.48770 0.97845 0.96615 1.00000
  Rb1 Rb 0.90488 0.35681 0.50518 1.00000
  Rb2 Rb 0.09512 0.60031 0.45193 1.00000
  Rb3 Rb 0.35162 0.85681 0.45193 1.00000
  Rb4 Rb 0.64838 0.10031 0.50518 1.00000
  V1 V 0.00000 0.94082 0.94082 1.00000
  V2 V 0.50000 0.44082 0.94082 1.00000
  V3 V 0.65803 0.73562 0.89365 1.00000
  V4 V 0.34197 0.23562 0.07758 1.00000
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