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RbSb(SeO4)2

Alexandria ALEX

Alex-ID: agm004877367 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbSb(SeO4)2
Alex-ID
agm004877367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.36
ų
Cell a
5.3790
Å
Cell b
5.3790
Å
Cell c
8.7827
Å
α angle
86.58
°
β angle
86.58
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb(SeO4)2
Rb
1.00 · 8.3%
Sb
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.4484
eV/atom
Corrected total energy
-69.1171
eV
Raw total energy
-63.4988
eV

Electronic Structure

Indirect band gap
2.0207
eV
Direct band gap
2.4623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

RbSb5O13 Rb2Se2O7 RbO12 SeO2

Computed at

2023-01-07 19:32:52.264379

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: agm004877367).

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 agm004877367
data_agm004877367
_cell_length_a     5.37901
_cell_length_b     5.37901
_cell_length_c     8.78269
_cell_angle_alpha  86.57801
_cell_angle_beta   86.57801
_cell_angle_gamma  65.34122
_cell_volume       230.36202
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.62839 0.62839 0.21115 1.00000
  Se2 Se 0.37161 0.37161 0.78885 1.00000
  O1 O 0.71640 0.24229 0.80645 1.00000
  O2 O 0.75569 0.75569 0.06095 1.00000
  O3 O 0.69556 0.69556 0.38006 1.00000
  O4 O 0.30444 0.30444 0.61994 1.00000
  O5 O 0.24431 0.24431 0.93905 1.00000
  O6 O 0.24229 0.71640 0.80645 1.00000
  O7 O 0.75771 0.28360 0.19355 1.00000
  O8 O 0.28360 0.75771 0.19355 1.00000
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