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RbPr2Ti2S2O5

Alexandria ALEX

Alex-ID: agm010771252 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbPr2Ti2S2O5
Alex-ID
agm010771252
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.57
ų
Cell a
3.8287
Å
Cell b
3.8287
Å
Cell c
15.3879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr2Ti2S2O5
Rb
1.00 · 8.3%
Pr
2.00 · 16.7%
Ti
2.00 · 16.7%
S
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.0776
eV/atom
Corrected total energy
-96.3029
eV
Raw total energy
-91.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
4.3707
Total magnetisation
0.9956
μB

Additional Information

Prototype ID

AB2C2D2E5_0_spg123

Decomposition

Ti2O3 RbPrS2 Pr2Ti2O7

Computed at

2024-04-23 08:47:07.539274

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: agm010771252).

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 agm010771252
data_agm010771252
_cell_length_a     3.82870
_cell_length_b     3.82870
_cell_length_c     15.38794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.57058
_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
  Pr1 Pr 0.50000 0.50000 0.74477 1.00000
  Pr2 Pr 0.50000 0.50000 0.25523 1.00000
  Ti1 Ti 0.00000 0.00000 0.88217 1.00000
  Ti2 Ti 0.00000 0.00000 0.11783 1.00000
  S1 S 0.00000 0.00000 0.34633 1.00000
  S2 S 0.00000 0.00000 0.65367 1.00000
  O1 O 0.50000 0.00000 0.84082 1.00000
  O2 O 0.00000 0.50000 0.84082 1.00000
  O3 O 0.00000 0.50000 0.15918 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.15918 1.00000
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