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RbSi2TeO8

Alexandria ALEX

Alex-ID: agm004884331 · Space group: C2/m (#12)

Basic Information

Formula
RbSi2TeO8
Alex-ID
agm004884331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.87
ų
Cell a
4.9946
Å
Cell b
4.9946
Å
Cell c
8.0667
Å
α angle
77.60
°
β angle
77.60
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSi2TeO8
Rb
1.00 · 8.3%
Si
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-2.2552
eV/atom
Corrected total energy
-81.6831
eV
Raw total energy
-76.0648
eV

Electronic Structure

Indirect band gap
0.8110
eV
Direct band gap
0.9278
eV
DOS at Fermi level
-0.0786
Total magnetisation
1.0190
μB

Additional Information

Prototype ID

ABC2D8_41_spg12

Decomposition

Rb2TeO4 RbO4 Rb(TeO3)2 SiO2

Computed at

2023-01-07 19:48:43.900691

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: agm004884331).

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 agm004884331
data_agm004884331
_cell_length_a     4.99456
_cell_length_b     4.99456
_cell_length_c     8.06666
_cell_angle_alpha  77.59575
_cell_angle_beta   77.59575
_cell_angle_gamma  65.37849
_cell_volume       176.87358
_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 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.59523 0.59523 0.20327 1.00000
  Si2 Si 0.40477 0.40477 0.79673 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76204 0.26187 0.82370 1.00000
  O2 O 0.76519 0.76519 0.04709 1.00000
  O3 O 0.62812 0.62812 0.39282 1.00000
  O4 O 0.37188 0.37188 0.60718 1.00000
  O5 O 0.23481 0.23481 0.95291 1.00000
  O6 O 0.26187 0.76204 0.82370 1.00000
  O7 O 0.73813 0.23796 0.17630 1.00000
  O8 O 0.23796 0.73813 0.17630 1.00000
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