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Rb2U3TiO12

Alexandria ALEX

Alex-ID: agm032251242 · Space group: P1 (#1)

Basic Information

Formula
Rb2U3TiO12
Alex-ID
agm032251242
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
323.42
ų
Cell a
7.2818
Å
Cell b
7.2860
Å
Cell c
7.9104
Å
α angle
63.07
°
β angle
64.59
°
γ angle
64.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U3TiO12
Rb
2.00 · 11.1%
U
3.00 · 16.7%
Ti
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-3.3749
eV/atom
Corrected total energy
-163.9416
eV
Raw total energy
-155.5142
eV

Electronic Structure

Indirect band gap
1.8014
eV
Direct band gap
1.8144
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

UO3 Rb2U2O7 TiO2

Computed at

2025-01-22 23:55:39

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: agm032251242).

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 agm032251242
data_agm032251242
_cell_length_a     7.28182
_cell_length_b     7.28598
_cell_length_c     7.91041
_cell_angle_alpha  63.07306
_cell_angle_beta   64.58859
_cell_angle_gamma  64.64953
_cell_volume       323.42465
_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 0.68143 0.22510 0.61538 1.00000
  Rb2 Rb 0.47731 0.95838 0.32128 1.00000
  U1 U 0.07226 0.57929 0.51384 1.00000
  U2 U 0.57140 0.56965 0.02665 1.00000
  U3 U 0.07915 0.07456 0.01045 1.00000
  Ti1 Ti 0.13431 0.59960 0.88017 1.00000
  O1 O 0.31496 0.47107 0.28263 1.00000
  O2 O 0.03007 0.82493 0.97107 1.00000
  O3 O 0.83647 0.57199 0.48254 1.00000
  O4 O 0.39956 0.91647 0.96596 1.00000
  O5 O 0.44202 0.56047 0.86238 1.00000
  O6 O 0.02772 0.91893 0.31041 1.00000
  O7 O 0.88428 0.65817 0.79107 1.00000
  O8 O 0.13805 0.32779 0.04161 1.00000
  O9 O 0.27720 0.61003 0.60057 1.00000
  O10 O 0.75894 0.23060 0.06145 1.00000
  O11 O 0.67264 0.57712 0.20042 1.00000
  O12 O 0.13045 0.23649 0.71302 1.00000
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