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Rb2Te2O5

Alexandria ALEX

Alex-ID: agm003316680 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Te2O5
Alex-ID
agm003316680
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.53
ų
Cell a
4.3026
Å
Cell b
7.2046
Å
Cell c
6.6431
Å
α angle
108.35
°
β angle
90.00
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te2O5
Rb
2.00 · 22.2%
Te
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-1.6281
eV/atom
Corrected total energy
-47.6626
eV
Raw total energy
-44.1511
eV

Electronic Structure

Indirect band gap
1.6197
eV
Direct band gap
1.6216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

Rb2TeO3 TeO2

Computed at

2022-01-20 13:58:05.053237

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: agm003316680).

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 agm003316680
data_agm003316680
_cell_length_a     4.30255
_cell_length_b     7.20458
_cell_length_c     6.64311
_cell_angle_alpha  108.35121
_cell_angle_beta   90.00000
_cell_angle_gamma  107.37342
_cell_volume       185.52743
_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 0.41503 0.83006 0.62872 1.00000
  Rb2 Rb 0.58497 0.16994 0.37128 1.00000
  Te1 Te 0.14809 0.29617 0.97660 1.00000
  Te2 Te 0.85191 0.70383 0.02340 1.00000
  O1 O 0.32634 0.65268 0.99606 1.00000
  O2 O 0.67366 0.34732 0.00394 1.00000
  O3 O 0.10189 0.20378 0.68156 1.00000
  O4 O 0.89811 0.79622 0.31844 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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