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Rb3V(SeO5)2

Alexandria ALEX

Alex-ID: agm019763397 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Rb3V(SeO5)2
Alex-ID
agm019763397
Elements
4
Sites
32
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
673.02
ų
Cell a
7.9516
Å
Cell b
8.0019
Å
Cell c
11.0370
Å
α angle
90.00
°
β angle
106.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3V(SeO5)2
Rb
6.00 · 18.8%
V
2.00 · 6.3%
Se
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.8323
eV/atom
Corrected total energy
-195.8039
eV
Raw total energy
-178.3940
eV

Electronic Structure

Indirect band gap
3.2544
eV
Direct band gap
3.2544
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D10_30_spg4

Decomposition

Rb2SeO4 Rb2Se2O7 Rb3V5O14

Computed at

2024-12-05 15:43:31

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: agm019763397).

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 agm019763397
data_agm019763397
_cell_length_a     7.95157
_cell_length_b     8.00189
_cell_length_c     11.03701
_cell_angle_alpha  90.00000
_cell_angle_beta   106.59242
_cell_angle_gamma  90.00000
_cell_volume       673.01668
_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 0.07061 0.38910 0.90196 1.00000
  Rb2 Rb 0.92939 0.88910 0.09804 1.00000
  Rb3 Rb 0.47929 0.66274 0.76678 1.00000
  Rb4 Rb 0.52071 0.16274 0.23322 1.00000
  Rb5 Rb 0.17780 0.09695 0.53427 1.00000
  Rb6 Rb 0.82220 0.59695 0.46573 1.00000
  V1 V 0.27357 0.66141 0.36603 1.00000
  V2 V 0.72643 0.16141 0.63397 1.00000
  Se1 Se 0.47497 0.68054 0.15953 1.00000
  Se2 Se 0.52503 0.18054 0.84047 1.00000
  Se3 Se 0.03058 0.35191 0.22852 1.00000
  Se4 Se 0.96942 0.85191 0.77148 1.00000
  O1 O 0.20712 0.43467 0.35205 1.00000
  O2 O 0.79288 0.93467 0.64795 1.00000
  O3 O 0.94598 0.51045 0.13532 1.00000
  O4 O 0.05402 0.01045 0.86468 1.00000
  O5 O 0.53242 0.50942 0.24567 1.00000
  O6 O 0.46758 0.00942 0.75433 1.00000
  O7 O 0.30530 0.76326 0.21882 1.00000
  O8 O 0.69470 0.26326 0.78118 1.00000
  O9 O 0.38204 0.64791 0.00792 1.00000
  O10 O 0.61796 0.14791 0.99208 1.00000
  O11 O 0.55117 0.17532 0.51011 1.00000
  O12 O 0.44883 0.67532 0.48989 1.00000
  O13 O 0.12629 0.21251 0.15844 1.00000
  O14 O 0.87371 0.71251 0.84156 1.00000
  O15 O 0.90407 0.26350 0.30617 1.00000
  O16 O 0.09593 0.76350 0.69383 1.00000
  O17 O 0.63128 0.82399 0.19338 1.00000
  O18 O 0.36872 0.32399 0.80662 1.00000
  O19 O 0.11182 0.77623 0.39049 1.00000
  O20 O 0.88818 0.27623 0.60951 1.00000
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