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KRbTiO3

Alexandria ALEX

Alex-ID: agm024431771 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KRbTiO3
Alex-ID
agm024431771
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.23
ų
Cell a
6.8952
Å
Cell b
6.8952
Å
Cell c
5.6033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbTiO3
K
2.00 · 16.7%
Rb
2.00 · 16.7%
Ti
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-2.7281
eV/atom
Corrected total energy
-82.4162
eV
Raw total energy
-78.2025
eV

Electronic Structure

Indirect band gap
3.5354
eV
Direct band gap
3.6298
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_146_spg11

Decomposition

Rb2TiO3 K2TiO3

Computed at

2024-11-18 01:20:41.567295

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: agm024431771).

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 agm024431771
data_agm024431771
_cell_length_a     6.89516
_cell_length_b     6.89516
_cell_length_c     5.60330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.62032
_cell_volume       219.22909
_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
  K1 K 0.08436 0.91564 0.25000 1.00000
  K2 K 0.91564 0.08436 0.75000 1.00000
  Rb1 Rb 0.25583 0.74417 0.75000 1.00000
  Rb2 Rb 0.74417 0.25583 0.25000 1.00000
  Ti1 Ti 0.45088 0.54912 0.25000 1.00000
  Ti2 Ti 0.54912 0.45088 0.75000 1.00000
  O1 O 0.30416 0.69584 0.25000 1.00000
  O2 O 0.69596 0.69596 0.00000 1.00000
  O3 O 0.30404 0.30404 0.50000 1.00000
  O4 O 0.69596 0.69596 0.50000 1.00000
  O5 O 0.30404 0.30404 0.00000 1.00000
  O6 O 0.69584 0.30416 0.75000 1.00000
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