Rb3(SeO4)2

Alexandria ALEX

Alex-ID: agm005249179 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb3(SeO4)2

Alex-ID

agm005249179

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

511.94

Å³

Cell a

8.4758

Cell b

8.4758

Cell c

10.6237

α angle

77.10

β angle

77.10

γ angle

43.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3(SeO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0494

eV/atom

Formation energy

-1.6008

eV/atom

Corrected total energy

-140.7187

Raw total energy

-129.4820

Electronic Structure

Indirect band gap

0.7188

Direct band gap

0.7188

DOS at Fermi level

-1.2184

Total magnetisation

2.4206

μB

Additional Information

Prototype ID

A2B3C8_36_spg15

Decomposition

Rb2Se2O7 RbO12 Rb2SeO4

Computed at

2023-05-10 21:51:31.440813

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: agm005249179).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005249179
data_agm005249179
_cell_length_a     8.47579
_cell_length_b     8.47579
_cell_length_c     10.62367
_cell_angle_alpha  77.10133
_cell_angle_beta   77.10133
_cell_angle_gamma  43.71477
_cell_volume       511.93764
_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 0.73755 0.26245 0.75000 1.00000
  Rb2 Rb 0.26245 0.73755 0.25000 1.00000
  Rb3 Rb 0.02589 0.59947 0.65213 1.00000
  Rb4 Rb 0.97411 0.40053 0.34787 1.00000
  Rb5 Rb 0.40053 0.97411 0.84787 1.00000
  Rb6 Rb 0.59947 0.02589 0.15213 1.00000
  Se1 Se 0.18008 0.59463 0.96823 1.00000
  Se2 Se 0.81992 0.40537 0.03177 1.00000
  Se3 Se 0.40537 0.81992 0.53177 1.00000
  Se4 Se 0.59463 0.18008 0.46823 1.00000
  O1 O 0.88805 0.41801 0.87258 1.00000
  O2 O 0.11195 0.58199 0.12742 1.00000
  O3 O 0.58199 0.11195 0.62742 1.00000
  O4 O 0.41801 0.88805 0.37258 1.00000
  O5 O 0.34071 0.34471 0.90965 1.00000
  O6 O 0.65929 0.65529 0.09035 1.00000
  O7 O 0.65529 0.65929 0.59035 1.00000
  O8 O 0.34471 0.34071 0.40965 1.00000
  O9 O 0.94836 0.81116 0.88830 1.00000
  O10 O 0.05164 0.18884 0.11170 1.00000
  O11 O 0.18884 0.05164 0.61170 1.00000
  O12 O 0.81116 0.94836 0.38830 1.00000
  O13 O 0.33606 0.66085 0.94092 1.00000
  O14 O 0.66394 0.33915 0.05908 1.00000
  O15 O 0.33915 0.66394 0.55908 1.00000
  O16 O 0.66085 0.33606 0.44092 1.00000

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