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CsRb3(SeO4)2

Alexandria ALEX

Alex-ID: agm040142281 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
CsRb3(SeO4)2
Alex-ID
agm040142281
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
319.39
ų
Cell a
6.3198
Å
Cell b
6.3198
Å
Cell c
9.2338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3(SeO4)2
Cs
1.00 · 7.1%
Rb
3.00 · 21.4%
Se
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.7793
eV/atom
Corrected total energy
-75.3158
eV
Raw total energy
-69.6975
eV

Electronic Structure

Indirect band gap
3.5227
eV
Direct band gap
3.5227
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2217
μB

Additional Information

Prototype ID

AB2C3D8_185_spg164

Decomposition

Rb2SeO4 Cs2SeO4

Computed at

2024-11-08 14:12:34.660842

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: agm040142281).

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 agm040142281
data_agm040142281
_cell_length_a     6.31979
_cell_length_b     6.31979
_cell_length_c     9.23382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       319.38761
_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 0.00000 0.50000 1.00000
  Rb1 Rb 0.33333 0.66667 0.73479 1.00000
  Rb2 Rb 0.66667 0.33333 0.26521 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.20479 1.00000
  Se2 Se 0.66667 0.33333 0.79521 1.00000
  O1 O 0.33333 0.66667 0.02423 1.00000
  O2 O 0.66667 0.33333 0.97577 1.00000
  O3 O 0.18860 0.81140 0.26635 1.00000
  O4 O 0.81140 0.18860 0.73365 1.00000
  O5 O 0.18860 0.37720 0.26635 1.00000
  O6 O 0.81140 0.62280 0.73365 1.00000
  O7 O 0.62280 0.81140 0.26635 1.00000
  O8 O 0.37720 0.18860 0.73365 1.00000
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