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RbDy2Ti2S2O5

Alexandria ALEX

Alex-ID: agm010699282 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbDy2Ti2S2O5
Alex-ID
agm010699282
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.31
ų
Cell a
3.7413
Å
Cell b
3.7413
Å
Cell c
15.1685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy2Ti2S2O5
Rb
1.00 · 8.3%
Dy
2.00 · 16.7%
Ti
2.00 · 16.7%
S
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-3.1409
eV/atom
Corrected total energy
-96.7019
eV
Raw total energy
-91.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
3.2923
Total magnetisation
0.9959
μB

Additional Information

Prototype ID

AB2C2D2E5_0_spg123

Decomposition

Dy2TiO5 Rb6Ti2S6O Dy2Ti2O7 Rb(Ti3S4)3 Dy2SO2

Computed at

2024-05-15 03:15:05.428834

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: agm010699282).

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 agm010699282
data_agm010699282
_cell_length_a     3.74126
_cell_length_b     3.74126
_cell_length_c     15.16851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.31396
_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 0.50000 0.50000 0.74630 1.00000
  Dy2 Dy 0.50000 0.50000 0.25370 1.00000
  Ti1 Ti 0.00000 0.00000 0.88010 1.00000
  Ti2 Ti 0.00000 0.00000 0.11990 1.00000
  S1 S 0.00000 0.00000 0.34354 1.00000
  S2 S 0.00000 0.00000 0.65646 1.00000
  O1 O 0.50000 0.00000 0.83551 1.00000
  O2 O 0.00000 0.50000 0.83551 1.00000
  O3 O 0.00000 0.50000 0.16449 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.16449 1.00000
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