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Cs5Rb3(SeO4)4

Alexandria ALEX

Alex-ID: agm017012976 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Cs5Rb3(SeO4)4
Alex-ID
agm017012976
Elements
4
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
625.46
ų
Cell a
6.4616
Å
Cell b
8.4121
Å
Cell c
11.5070
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb3(SeO4)4
Cs
5.00 · 17.9%
Rb
3.00 · 10.7%
Se
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.8036
eV/atom
Corrected total energy
-150.9793
eV
Raw total energy
-139.7427
eV

Electronic Structure

Indirect band gap
3.7174
eV
Direct band gap
3.7174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4624
μB

Additional Information

Prototype ID

A3B4C5D16_19_spg6

Decomposition

Cs2SeO4 Rb2SeO4

Computed at

2024-10-01 04:07:11.902199

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: agm017012976).

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 agm017012976
data_agm017012976
_cell_length_a     6.46159
_cell_length_b     8.41206
_cell_length_c     11.50700
_cell_angle_alpha  89.82527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       625.46364
_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
  Cs1 Cs 0.00000 0.82610 0.08682 1.00000
  Cs2 Cs 0.50000 0.49381 0.20545 1.00000
  Cs3 Cs 0.50000 0.98909 0.29639 1.00000
  Cs4 Cs 0.00000 0.50610 0.79412 1.00000
  Cs5 Cs 0.00000 0.01202 0.70550 1.00000
  Rb1 Rb 0.50000 0.68200 0.58518 1.00000
  Rb2 Rb 0.50000 0.17895 0.92448 1.00000
  Rb3 Rb 0.00000 0.32119 0.41817 1.00000
  Se1 Se 0.50000 0.73092 0.91650 1.00000
  Se2 Se 0.50000 0.23447 0.57629 1.00000
  Se3 Se 0.00000 0.26741 0.07996 1.00000
  Se4 Se 0.00000 0.76555 0.42462 1.00000
  O1 O 0.50000 0.53157 0.92073 1.00000
  O2 O 0.50000 0.03524 0.58264 1.00000
  O3 O 0.00000 0.46648 0.08145 1.00000
  O4 O 0.00000 0.96469 0.41599 1.00000
  O5 O 0.50000 0.80644 0.05197 1.00000
  O6 O 0.50000 0.29689 0.43703 1.00000
  O7 O 0.00000 0.19816 0.94263 1.00000
  O8 O 0.00000 0.70464 0.56406 1.00000
  O9 O 0.71185 0.79581 0.84629 1.00000
  O10 O 0.28692 0.30562 0.64169 1.00000
  O11 O 0.21327 0.19927 0.14741 1.00000
  O12 O 0.78688 0.69343 0.35961 1.00000
  O13 O 0.78673 0.19927 0.14741 1.00000
  O14 O 0.21312 0.69343 0.35961 1.00000
  O15 O 0.28815 0.79581 0.84629 1.00000
  O16 O 0.71308 0.30562 0.64169 1.00000
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