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Rb2(TeO4)3

Alexandria ALEX

Alex-ID: agm005264296 · Space group: R-3m (#166)

Basic Information

Formula
Rb2(TeO4)3
Alex-ID
agm005264296
Elements
3
Sites
17
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.46
ų
Cell a
7.5861
Å
Cell b
7.5861
Å
Cell c
7.5861
Å
α angle
56.05
°
β angle
56.05
°
γ angle
56.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(TeO4)3
Rb
2.00 · 11.8%
Te
3.00 · 17.6%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
-1.2161
eV/atom
Corrected total energy
-91.5328
eV
Raw total energy
-83.1053
eV

Electronic Structure

Indirect band gap
0.0263
eV
Direct band gap
0.1741
eV
DOS at Fermi level
4.7768
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3C12_51_spg166

Decomposition

Rb(TeO3)2 RbO12 RbO4

Computed at

2023-05-07 11:42:55.076385

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: agm005264296).

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 agm005264296
data_agm005264296
_cell_length_a     7.58614
_cell_length_b     7.58614
_cell_length_c     7.58614
_cell_angle_alpha  56.04969
_cell_angle_beta   56.04969
_cell_angle_gamma  56.04969
_cell_volume       280.46186
_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 0.36869 0.36869 0.36869 1.00000
  Rb2 Rb 0.63131 0.63131 0.63131 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33340 0.93297 0.33340 1.00000
  O2 O 0.95917 0.29917 0.95917 1.00000
  O3 O 0.33340 0.33340 0.93297 1.00000
  O4 O 0.95917 0.95917 0.29917 1.00000
  O5 O 0.29917 0.95917 0.95917 1.00000
  O6 O 0.93297 0.33340 0.33340 1.00000
  O7 O 0.66660 0.06703 0.66660 1.00000
  O8 O 0.04083 0.70083 0.04083 1.00000
  O9 O 0.66660 0.66660 0.06703 1.00000
  O10 O 0.04083 0.04083 0.70083 1.00000
  O11 O 0.70083 0.04083 0.04083 1.00000
  O12 O 0.06703 0.66660 0.66660 1.00000
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