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RbVO3

Alexandria ALEX

Alex-ID: agm017909111 · Space group: Cc (#9)

Basic Information

Formula
RbVO3
Alex-ID
agm017909111
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
218.34
ų
Cell a
5.5389
Å
Cell b
5.7849
Å
Cell c
7.4091
Å
α angle
67.13
°
β angle
91.31
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVO3
Rb
2.00 · 20.0%
V
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.4172
eV/atom
Corrected total energy
-74.0934
eV
Raw total energy
-66.5156
eV

Electronic Structure

Indirect band gap
3.2501
eV
Direct band gap
3.2865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0980
μB

Additional Information

Prototype ID

ABC3_10228_spg9

Decomposition

RbVO3

Computed at

2025-02-01 12:51:19

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: agm017909111).

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 agm017909111
data_agm017909111
_cell_length_a     5.53892
_cell_length_b     5.78487
_cell_length_c     7.40911
_cell_angle_alpha  67.12759
_cell_angle_beta   91.30984
_cell_angle_gamma  93.44749
_cell_volume       218.33973
_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 0.66873 0.35641 0.96034 1.00000
  Rb2 Rb 0.16924 0.61783 0.43576 1.00000
  V1 V 0.14859 0.91750 0.83302 1.00000
  V2 V 0.64871 0.05211 0.56238 1.00000
  O1 O 0.44643 0.85675 0.76373 1.00000
  O2 O 0.94649 0.92253 0.63179 1.00000
  O3 O 0.15524 0.19629 0.85307 1.00000
  O4 O 0.65519 0.35096 0.54208 1.00000
  O5 O 0.05511 0.68690 0.04238 1.00000
  O6 O 0.55535 0.02971 0.35314 1.00000
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