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Rb2V(SO4)3

Alexandria ALEX

Alex-ID: agm030987115 · Space group: P1 (#1)

Basic Information

Formula
Rb2V(SO4)3
Alex-ID
agm030987115
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
313.68
ų
Cell a
5.4179
Å
Cell b
6.4606
Å
Cell c
9.1957
Å
α angle
86.26
°
β angle
84.85
°
γ angle
78.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2V(SO4)3
Rb
2.00 · 11.1%
V
1.00 · 5.6%
S
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-2.1871
eV/atom
Corrected total energy
-122.3020
eV
Raw total energy
-110.2022
eV

Electronic Structure

Indirect band gap
2.6601
eV
Direct band gap
2.7337
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D12_767_spg1

Decomposition

V2S2O11 Rb2S2O7 RbV(SO4)2

Computed at

2025-04-01 03:06:40

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: agm030987115).

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 agm030987115
data_agm030987115
_cell_length_a     5.41794
_cell_length_b     6.46061
_cell_length_c     9.19574
_cell_angle_alpha  86.25773
_cell_angle_beta   84.84801
_cell_angle_gamma  78.41569
_cell_volume       313.68160
_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 0.71617 0.50426 0.25559 1.00000
  Rb2 Rb 0.43860 0.98631 0.56135 1.00000
  V1 V 0.88605 0.04505 0.93182 1.00000
  S1 S 0.84778 0.57187 0.85835 1.00000
  S2 S 0.35332 0.09392 0.12157 1.00000
  S3 S 0.09472 0.53402 0.55365 1.00000
  O1 O 0.62542 0.64871 0.78179 1.00000
  O2 O 0.98368 0.03595 0.76023 1.00000
  O3 O 0.90402 0.72097 0.96280 1.00000
  O4 O 0.95982 0.74366 0.51044 1.00000
  O5 O 0.51534 0.09691 0.97707 1.00000
  O6 O 0.09246 0.53000 0.74671 1.00000
  O7 O 0.27254 0.30792 0.17229 1.00000
  O8 O 0.97664 0.35986 0.52506 1.00000
  O9 O 0.85075 0.37061 0.94628 1.00000
  O10 O 0.48947 0.94587 0.22823 1.00000
  O11 O 0.12612 0.00603 0.08377 1.00000
  O12 O 0.36723 0.49777 0.52288 1.00000
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