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RbY(SeO3)2

Alexandria ALEX

Alex-ID: agm060192250 · Space group: P2_1/c (#14)

Basic Information

Formula
RbY(SeO3)2
Alex-ID
agm060192250
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
365.63
ų
Cell a
5.8306
Å
Cell b
6.7393
Å
Cell c
10.9496
Å
α angle
90.00
°
β angle
121.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY(SeO3)2
Rb
2.00 · 10.0%
Y
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.2038
eV/atom
Corrected total energy
-132.3981
eV
Raw total energy
-123.9706
eV

Electronic Structure

Indirect band gap
4.2638
eV
Direct band gap
4.2638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

RbY(SeO3)2

Computed at

2025-01-29 02:08:41

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: agm060192250).

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 agm060192250
data_agm060192250
_cell_length_a     5.83059
_cell_length_b     6.73927
_cell_length_c     10.94956
_cell_angle_alpha  90.00000
_cell_angle_beta   121.80882
_cell_angle_gamma  90.00000
_cell_volume       365.63276
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.73392 0.04811 0.73881 1.00000
  Se2 Se 0.73392 0.45189 0.23881 1.00000
  Se3 Se 0.26608 0.95189 0.26119 1.00000
  Se4 Se 0.26608 0.54811 0.76119 1.00000
  O1 O 0.17352 0.71123 0.62095 1.00000
  O2 O 0.17352 0.78877 0.12095 1.00000
  O3 O 0.82648 0.28877 0.37905 1.00000
  O4 O 0.82648 0.21123 0.87905 1.00000
  O5 O 0.58144 0.63869 0.88931 1.00000
  O6 O 0.58144 0.86131 0.38931 1.00000
  O7 O 0.41856 0.36131 0.11069 1.00000
  O8 O 0.41856 0.13869 0.61069 1.00000
  O9 O 0.06735 0.62570 0.82585 1.00000
  O10 O 0.06735 0.87430 0.32585 1.00000
  O11 O 0.93265 0.37430 0.17415 1.00000
  O12 O 0.93265 0.12570 0.67415 1.00000
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