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RbDy2Ti2Se2O5

Alexandria ALEX

Alex-ID: agm010701115 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbDy2Ti2Se2O5
Alex-ID
agm010701115
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.03
ų
Cell a
3.7995
Å
Cell b
3.7995
Å
Cell c
15.3805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy2Ti2Se2O5
Rb
1.00 · 8.3%
Dy
2.00 · 16.7%
Ti
2.00 · 16.7%
Se
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-3.0073
eV/atom
Corrected total energy
-93.8251
eV
Raw total energy
-90.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.0695
Total magnetisation
0.9761
μB

Additional Information

Prototype ID

AB2C2D2E5_0_spg123

Decomposition

Dy2Ti2O7 Dy2TiO5 Rb(Ti3Se4)3 Rb5(TiSe3)2 Dy2SeO2

Computed at

2024-05-10 09:15:30.234575

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: agm010701115).

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 agm010701115
data_agm010701115
_cell_length_a     3.79946
_cell_length_b     3.79946
_cell_length_c     15.38053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.03147
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.75414 1.00000
  Dy2 Dy 0.00000 0.00000 0.24586 1.00000
  Ti1 Ti 0.50000 0.50000 0.88191 1.00000
  Ti2 Ti 0.50000 0.50000 0.11809 1.00000
  Se1 Se 0.50000 0.50000 0.34242 1.00000
  Se2 Se 0.50000 0.50000 0.65758 1.00000
  O1 O 0.00000 0.50000 0.84035 1.00000
  O2 O 0.50000 0.00000 0.84035 1.00000
  O3 O 0.50000 0.00000 0.15965 1.00000
  O4 O 0.50000 0.50000 0.00000 1.00000
  O5 O 0.00000 0.50000 0.15965 1.00000
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