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Cs2(RbTe2)3

Alexandria ALEX

Alex-ID: agm005608003 · Space group: Cmmm (#65)

Basic Information

Formula
Cs2(RbTe2)3
Alex-ID
agm005608003
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
582.31
ų
Cell a
5.9375
Å
Cell b
10.2183
Å
Cell c
10.2183
Å
α angle
110.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(RbTe2)3
Cs
2.00 · 18.2%
Rb
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.6262
eV/atom
Corrected total energy
-30.3538
eV
Raw total energy
-30.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_205_spg65

Decomposition

RbTe Rb2Te3 CsTe

Computed at

2023-06-12 20:48:11.914247

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: agm005608003).

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 agm005608003
data_agm005608003
_cell_length_a     5.93751
_cell_length_b     10.21829
_cell_length_c     10.21829
_cell_angle_alpha  110.06853
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.31426
_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 0.29090 0.70910 1.00000
  Cs2 Cs 0.00000 0.70910 0.29090 1.00000
  Rb1 Rb 0.00000 0.22255 0.22255 1.00000
  Rb2 Rb 0.00000 0.77745 0.77745 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.35557 0.35557 1.00000
  Te2 Te 0.50000 0.64443 0.64443 1.00000
  Te3 Te 0.50000 0.07924 0.38973 1.00000
  Te4 Te 0.50000 0.92076 0.61027 1.00000
  Te5 Te 0.50000 0.38973 0.07924 1.00000
  Te6 Te 0.50000 0.61027 0.92076 1.00000
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