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RbDy(SeO4)2

Alexandria ALEX

Alex-ID: agm058552391 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
RbDy(SeO4)2
Alex-ID
agm058552391
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
220.28
ų
Cell a
9.2786
Å
Cell b
9.2786
Å
Cell c
9.2786
Å
α angle
33.80
°
β angle
33.80
°
γ angle
33.80
°

Composition

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

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.0195
eV/atom
Corrected total energy
-76.4517
eV
Raw total energy
-70.8334
eV

Electronic Structure

Indirect band gap
3.7970
eV
Direct band gap
3.7970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_1139_spg1

Decomposition

RbDy(SeO4)2

Computed at

2024-09-13 12:53:15.805385

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: agm058552391).

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 agm058552391
data_agm058552391
_cell_length_a     9.27862
_cell_length_b     9.27862
_cell_length_c     9.27862
_cell_angle_alpha  33.80008
_cell_angle_beta   33.80008
_cell_angle_gamma  33.80008
_cell_volume       220.28272
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74071 0.74071 0.74071 1.00000
  Se2 Se 0.25929 0.25929 0.25929 1.00000
  O1 O 0.80346 0.80346 0.80346 1.00000
  O2 O 0.74646 0.99552 0.41333 1.00000
  O3 O 0.19654 0.19654 0.19654 1.00000
  O4 O 0.41333 0.74646 0.99552 1.00000
  O5 O 0.58667 0.25354 0.00448 1.00000
  O6 O 0.99552 0.41333 0.74646 1.00000
  O7 O 0.00448 0.58667 0.25354 1.00000
  O8 O 0.25354 0.00448 0.58667 1.00000
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