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Rb2Te3

Alexandria ALEX

Alex-ID: agm002180141 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Te3
Alex-ID
agm002180141
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
411.42
ų
Cell a
6.9593
Å
Cell b
7.8140
Å
Cell c
8.6862
Å
α angle
101.97
°
β angle
90.00
°
γ angle
116.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te3
Te
6.00 · 60.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.6766
eV/atom
Corrected total energy
-29.4860
eV
Raw total energy
-29.4860
eV

Electronic Structure

Indirect band gap
1.1427
eV
Direct band gap
1.2917
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_26_spg15

Decomposition

Rb2Te3

Computed at

2018-06-09 16:26:50

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: agm002180141).

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 agm002180141
data_agm002180141
_cell_length_a     6.95933
_cell_length_b     7.81396
_cell_length_c     8.68621
_cell_angle_alpha  101.96883
_cell_angle_beta   90.00138
_cell_angle_gamma  116.44683
_cell_volume       411.42056
_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
  Te1 Te 0.32794 0.34171 0.05004 1.00000
  Te2 Te 0.98623 0.65827 0.44999 1.00000
  Te3 Te 0.67206 0.65829 0.94996 1.00000
  Te4 Te 0.01377 0.34173 0.55001 1.00000
  Te5 Te 0.83947 0.00000 0.24998 1.00000
  Te6 Te 0.16053 1.00000 0.75002 1.00000
  Rb1 Rb 0.54992 0.77649 0.56767 1.00000
  Rb2 Rb 0.77340 0.22354 0.93232 1.00000
  Rb3 Rb 0.45008 0.22351 0.43233 1.00000
  Rb4 Rb 0.22660 0.77646 0.06768 1.00000
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