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RbYVO4

Alexandria ALEX

Alex-ID: agm005049335 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbYVO4
Alex-ID
agm005049335
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
259.98
ų
Cell a
5.9566
Å
Cell b
5.9745
Å
Cell c
7.6886
Å
α angle
90.00
°
β angle
108.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYVO4
Rb
2.00 · 14.3%
Y
2.00 · 14.3%
V
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-2.8377
eV/atom
Corrected total energy
-112.4920
eV
Raw total energy
-103.5096
eV

Electronic Structure

Indirect band gap
1.6304
eV
Direct band gap
1.6542
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_696_spg11

Decomposition

Rb3YV2O8 YVO3 Rb3VO4 Y2O3

Computed at

2022-07-16 10:14:34.649318

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: agm005049335).

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 agm005049335
data_agm005049335
_cell_length_a     5.95664
_cell_length_b     5.97447
_cell_length_c     7.68858
_cell_angle_alpha  90.00000
_cell_angle_beta   108.16920
_cell_angle_gamma  90.00000
_cell_volume       259.97658
_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 0.71605 0.75000 0.94176 1.00000
  Rb2 Rb 0.28395 0.25000 0.05824 1.00000
  Y1 Y 0.82030 0.75000 0.46132 1.00000
  Y2 Y 0.17970 0.25000 0.53868 1.00000
  V1 V 0.28400 0.75000 0.35061 1.00000
  V2 V 0.71600 0.25000 0.64939 1.00000
  O1 O 0.95029 0.47286 0.66667 1.00000
  O2 O 0.04971 0.97286 0.33333 1.00000
  O3 O 0.04971 0.52714 0.33333 1.00000
  O4 O 0.95029 0.02714 0.66667 1.00000
  O5 O 0.46434 0.75000 0.20427 1.00000
  O6 O 0.53566 0.25000 0.79573 1.00000
  O7 O 0.48311 0.75000 0.57140 1.00000
  O8 O 0.51689 0.25000 0.42860 1.00000
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