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RbV(SO4)2

Alexandria ALEX

Alex-ID: agm059299074 · Space group: P1 (#1)

Basic Information

Formula
RbV(SO4)2
Alex-ID
agm059299074
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.93
ų
Cell a
4.6911
Å
Cell b
4.9761
Å
Cell c
9.0162
Å
α angle
101.74
°
β angle
95.14
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV(SO4)2
Rb
1.00 · 8.3%
V
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-2.2110
eV/atom
Corrected total energy
-84.5392
eV
Raw total energy
-75.9119
eV

Electronic Structure

Indirect band gap
1.8623
eV
Direct band gap
1.9113
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_1159_spg2

Decomposition

RbV(SO4)2

Computed at

2025-03-08 06:10:49

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: agm059299074).

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 agm059299074
data_agm059299074
_cell_length_a     4.69113
_cell_length_b     4.97611
_cell_length_c     9.01615
_cell_angle_alpha  101.73958
_cell_angle_beta   95.14152
_cell_angle_gamma  106.66885
_cell_volume       194.93495
_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 0.70441 0.21110 0.34523 1.00000
  V1 V 0.84911 0.99561 0.82222 1.00000
  S1 S 0.51258 0.45442 0.98984 1.00000
  S2 S 0.27372 0.80178 0.57474 1.00000
  O1 O 0.69219 0.64468 0.89904 1.00000
  O2 O 0.18905 0.35434 0.91129 1.00000
  O3 O 0.14496 0.90388 0.45262 1.00000
  O4 O 0.32201 0.52385 0.52364 1.00000
  O5 O 0.07738 0.77918 0.69980 1.00000
  O6 O 0.57832 0.03023 0.65257 1.00000
  O7 O 0.61940 0.19655 0.98063 1.00000
  O8 O 0.53690 0.60433 0.14838 1.00000
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