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Rb2Th(TeO4)3

Alexandria ALEX

Alex-ID: agm032206309 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Th(TeO4)3
Alex-ID
agm032206309
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
309.69
ų
Cell a
7.8202
Å
Cell b
7.8202
Å
Cell c
7.8202
Å
α angle
56.36
°
β angle
56.36
°
γ angle
56.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Th(TeO4)3
Rb
2.00 · 11.1%
Th
1.00 · 5.6%
Te
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0990
eV/atom
Corrected total energy
-116.0624
eV
Raw total energy
-107.6349
eV

Electronic Structure

Indirect band gap
1.4693
eV
Direct band gap
1.9513
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Rb2ThTeO6 RbO4 Rb(TeO3)2 ThO2

Computed at

2025-01-22 23:02:05

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: agm032206309).

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 agm032206309
data_agm032206309
_cell_length_a     7.82018
_cell_length_b     7.82018
_cell_length_c     7.82018
_cell_angle_alpha  56.35844
_cell_angle_beta   56.35844
_cell_angle_gamma  56.35844
_cell_volume       309.68724
_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 0.60888 0.60888 0.60888 1.00000
  Rb2 Rb 0.39112 0.39112 0.39112 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31626 0.31626 0.91674 1.00000
  O2 O 0.93056 0.93056 0.35292 1.00000
  O3 O 0.93056 0.35292 0.93056 1.00000
  O4 O 0.31626 0.91674 0.31626 1.00000
  O5 O 0.35292 0.93056 0.93056 1.00000
  O6 O 0.91674 0.31626 0.31626 1.00000
  O7 O 0.68374 0.68374 0.08326 1.00000
  O8 O 0.06944 0.06944 0.64708 1.00000
  O9 O 0.06944 0.64708 0.06944 1.00000
  O10 O 0.68374 0.08326 0.68374 1.00000
  O11 O 0.64708 0.06944 0.06944 1.00000
  O12 O 0.08326 0.68374 0.68374 1.00000
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