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Cs2RbTe6

Alexandria ALEX

Alex-ID: agm005693409 · Space group: C2/m (#12)

Basic Information

Formula
Cs2RbTe6
Alex-ID
agm005693409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.74
ų
Cell a
4.6471
Å
Cell b
9.4997
Å
Cell c
9.4997
Å
α angle
81.96
°
β angle
75.80
°
γ angle
75.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbTe6
Cs
2.00 · 22.2%
Rb
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-26.9437
eV
Raw total energy
-26.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2752_spg71

Decomposition

Cs2Te3 Cs2Te5 Rb2Te3

Computed at

2023-07-09 06:39:49.822052

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: agm005693409).

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 agm005693409
data_agm005693409
_cell_length_a     4.64710
_cell_length_b     9.49974
_cell_length_c     9.49974
_cell_angle_alpha  81.96411
_cell_angle_beta   75.80465
_cell_angle_gamma  75.80465
_cell_volume       392.73974
_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 0.61684 0.33629 0.33629 1.00000
  Cs2 Cs 0.38316 0.66371 0.66371 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.12651 0.58610 0.08052 1.00000
  Te2 Te 0.87349 0.91948 0.41390 1.00000
  Te3 Te 0.87349 0.41390 0.91948 1.00000
  Te4 Te 0.50000 0.75894 0.24106 1.00000
  Te5 Te 0.12651 0.08052 0.58610 1.00000
  Te6 Te 0.50000 0.24106 0.75894 1.00000
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