Navigation

HEAS Data Platform · Materials Science Database

RbLaTiO4

Alexandria ALEX

Alex-ID: agm005048874 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbLaTiO4
Alex-ID
agm005048874
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
287.71
ų
Cell a
6.2205
Å
Cell b
6.1742
Å
Cell c
7.7902
Å
α angle
90.00
°
β angle
105.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLaTiO4
Rb
2.00 · 14.3%
La
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-3.3212
eV/atom
Corrected total energy
-113.7426
eV
Raw total energy
-108.1243
eV

Electronic Structure

Indirect band gap
4.1835
eV
Direct band gap
4.2116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

La2TiO5 Rb2TiO3

Computed at

2022-08-01 04:04:49.823729

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: agm005048874).

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 agm005048874
data_agm005048874
_cell_length_a     6.22050
_cell_length_b     6.17417
_cell_length_c     7.79023
_cell_angle_alpha  90.00000
_cell_angle_beta   105.92727
_cell_angle_gamma  90.00000
_cell_volume       287.70942
_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 0.68440 0.75000 0.91920 1.00000
  Rb2 Rb 0.31560 0.25000 0.08080 1.00000
  La1 La 0.79670 0.75000 0.44934 1.00000
  La2 La 0.20330 0.25000 0.55066 1.00000
  Ti1 Ti 0.26452 0.75000 0.33802 1.00000
  Ti2 Ti 0.73548 0.25000 0.66198 1.00000
  O1 O 0.93366 0.47758 0.67175 1.00000
  O2 O 0.06634 0.97758 0.32825 1.00000
  O3 O 0.06634 0.52242 0.32825 1.00000
  O4 O 0.93366 0.02242 0.67175 1.00000
  O5 O 0.46064 0.75000 0.20084 1.00000
  O6 O 0.53936 0.25000 0.79916 1.00000
  O7 O 0.45931 0.75000 0.55566 1.00000
  O8 O 0.54069 0.25000 0.44434 1.00000
Get direct link