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RbPrTiO4

Alexandria ALEX

Alex-ID: agm005048877 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbPrTiO4
Alex-ID
agm005048877
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
282.62
ų
Cell a
6.1496
Å
Cell b
6.1526
Å
Cell c
7.7904
Å
α angle
90.00
°
β angle
106.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPrTiO4
Rb
2.00 · 14.3%
Pr
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-3.2671
eV/atom
Corrected total energy
-112.6977
eV
Raw total energy
-107.0794
eV

Electronic Structure

Indirect band gap
4.1575
eV
Direct band gap
4.1691
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

Pr2TiO5 Rb2TiO3

Computed at

2022-07-16 09:24:41.120751

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: agm005048877).

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 agm005048877
data_agm005048877
_cell_length_a     6.14959
_cell_length_b     6.15259
_cell_length_c     7.79038
_cell_angle_alpha  90.00000
_cell_angle_beta   106.49698
_cell_angle_gamma  90.00000
_cell_volume       282.62282
_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 0.68704 0.75000 0.92243 1.00000
  Rb2 Rb 0.31296 0.25000 0.07757 1.00000
  Pr1 Pr 0.80103 0.75000 0.45124 1.00000
  Pr2 Pr 0.19897 0.25000 0.54876 1.00000
  Ti1 Ti 0.26565 0.75000 0.33938 1.00000
  Ti2 Ti 0.73435 0.25000 0.66062 1.00000
  O1 O 0.93758 0.47720 0.67172 1.00000
  O2 O 0.06242 0.97720 0.32828 1.00000
  O3 O 0.06242 0.52280 0.32828 1.00000
  O4 O 0.93758 0.02280 0.67172 1.00000
  O5 O 0.46173 0.75000 0.20149 1.00000
  O6 O 0.53827 0.25000 0.79851 1.00000
  O7 O 0.46256 0.75000 0.55838 1.00000
  O8 O 0.53744 0.25000 0.44162 1.00000
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