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RbNi(SO4)2

Alexandria ALEX

Alex-ID: agm002175992 · Space group: C2/m (#12)

Basic Information

Formula
RbNi(SO4)2
Alex-ID
agm002175992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.74
ų
Cell a
4.9283
Å
Cell b
4.9300
Å
Cell c
9.3668
Å
α angle
62.60
°
β angle
80.64
°
γ angle
64.21
°

Composition

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

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.8757
eV/atom
Corrected total energy
-77.1799
eV
Raw total energy
-68.0706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
8.5045
Total magnetisation
0.9232
μB

Additional Information

Prototype ID

ABC2D8_326_spg12

Decomposition

SO12 RbO12 NiSO4 Rb2S2O7

Computed at

2023-03-26 13:59:20.639609

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: agm002175992).

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 agm002175992
data_agm002175992
_cell_length_a     4.92833
_cell_length_b     4.92996
_cell_length_c     9.36677
_cell_angle_alpha  62.60356
_cell_angle_beta   80.64495
_cell_angle_gamma  64.21475
_cell_volume       181.73534
_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
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  S1 S 0.37298 0.18213 0.69074 1.00000
  S2 S 0.62702 0.81787 0.30926 1.00000
  O1 O 0.75570 0.46866 0.32317 1.00000
  O2 O 0.68422 0.03704 0.14723 1.00000
  O3 O 0.31578 0.96296 0.85277 1.00000
  O4 O 0.75626 0.81499 0.44144 1.00000
  O5 O 0.24374 0.18501 0.55856 1.00000
  O6 O 0.70843 0.06717 0.67692 1.00000
  O7 O 0.29157 0.93283 0.32308 1.00000
  O8 O 0.24430 0.53134 0.67683 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
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