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Cs6Rb2Te

Alexandria ALEX

Alex-ID: agm090285754 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs6Rb2Te
Alex-ID
agm090285754
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
876.94
ų
Cell a
10.7250
Å
Cell b
10.7250
Å
Cell c
10.7250
Å
α angle
119.65
°
β angle
119.65
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Rb2Te
Cs
6.00 · 66.7%
Rb
2.00 · 22.2%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.3155
eV/atom
Corrected total energy
-13.0551
eV
Raw total energy
-13.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.6998
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_372_spg148

Decomposition

Cs2Te Cs Rb

Computed at

2025-03-23 07:10:45

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: agm090285754).

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 agm090285754
data_agm090285754
_cell_length_a     10.72503
_cell_length_b     10.72503
_cell_length_c     10.72503
_cell_angle_alpha  119.64607
_cell_angle_beta   119.64607
_cell_angle_gamma  90.61413
_cell_volume       876.94268
_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 0.24231 0.24231 0.48463 1.00000
  Cs2 Cs 0.75769 0.75769 0.51537 1.00000
  Cs3 Cs 0.24231 0.75769 0.00000 1.00000
  Cs4 Cs 0.75769 0.24231 0.00000 1.00000
  Cs5 Cs 0.24456 0.24456 0.00000 1.00000
  Cs6 Cs 0.75544 0.75544 1.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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