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CsRb3(TeO3)2

Alexandria ALEX

Alex-ID: agm045266507 · Space group: P-3m1 (#164)

Basic Information

Formula
CsRb3(TeO3)2
Alex-ID
agm045266507
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
311.06
ų
Cell a
6.8356
Å
Cell b
6.8356
Å
Cell c
7.6872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb3(TeO3)2
Cs
1.00 · 8.3%
Rb
3.00 · 25.0%
Te
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.8169
eV/atom
Corrected total energy
-61.5942
eV
Raw total energy
-57.3805
eV

Electronic Structure

Indirect band gap
3.6660
eV
Direct band gap
3.7776
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

Cs3Rb(TeO3)2 Rb2TeO3

Computed at

2024-11-02 15:34:34.472893

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: agm045266507).

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 agm045266507
data_agm045266507
_cell_length_a     6.83557
_cell_length_b     6.83557
_cell_length_c     7.68723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.06460
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.33333 0.66667 0.62979 1.00000
  Rb2 Rb 0.66667 0.33333 0.37021 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.84874 1.00000
  Te2 Te 0.33333 0.66667 0.15126 1.00000
  O1 O 0.61683 0.80841 0.26176 1.00000
  O2 O 0.19159 0.38317 0.26176 1.00000
  O3 O 0.19159 0.80841 0.26176 1.00000
  O4 O 0.80841 0.61683 0.73824 1.00000
  O5 O 0.38317 0.19159 0.73824 1.00000
  O6 O 0.80841 0.19159 0.73824 1.00000
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