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RbTiTlO4

Alexandria ALEX

Alex-ID: agm005048865 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbTiTlO4
Alex-ID
agm005048865
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
263.76
ų
Cell a
5.9758
Å
Cell b
6.0844
Å
Cell c
7.6359
Å
α angle
90.00
°
β angle
108.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiTlO4
Rb
2.00 · 14.3%
Ti
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-2.2176
eV/atom
Corrected total energy
-93.1692
eV
Raw total energy
-87.5509
eV

Electronic Structure

Indirect band gap
1.5891
eV
Direct band gap
1.5891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_696_spg11

Decomposition

Rb2Ti2O5 Tl2O3

Computed at

2022-07-16 09:36:05.146748

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: agm005048865).

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 agm005048865
data_agm005048865
_cell_length_a     5.97580
_cell_length_b     6.08445
_cell_length_c     7.63591
_cell_angle_alpha  90.00000
_cell_angle_beta   108.19050
_cell_angle_gamma  90.00000
_cell_volume       263.76205
_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 0.72329 0.75000 0.95113 1.00000
  Rb2 Rb 0.27671 0.25000 0.04887 1.00000
  Ti1 Ti 0.29234 0.75000 0.36541 1.00000
  Ti2 Ti 0.70766 0.25000 0.63459 1.00000
  Tl1 Tl 0.82486 0.75000 0.46463 1.00000
  Tl2 Tl 0.17514 0.25000 0.53537 1.00000
  O1 O 0.93364 0.47989 0.67421 1.00000
  O2 O 0.06636 0.97989 0.32579 1.00000
  O3 O 0.06636 0.52011 0.32579 1.00000
  O4 O 0.93364 0.02011 0.67421 1.00000
  O5 O 0.49646 0.75000 0.22367 1.00000
  O6 O 0.50354 0.25000 0.77633 1.00000
  O7 O 0.47098 0.75000 0.59395 1.00000
  O8 O 0.52902 0.25000 0.40605 1.00000
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