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Cs2RbTe

Alexandria ALEX

Alex-ID: agm005496182 · Space group: I-42d (#122)

Basic Information

Formula
Cs2RbTe
Alex-ID
agm005496182
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
673.98
ų
Cell a
10.3437
Å
Cell b
10.3437
Å
Cell c
10.3437
Å
α angle
96.87
°
β angle
96.87
°
γ angle
139.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbTe
Cs
4.00 · 50.0%
Rb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.6313
eV/atom
Corrected total energy
-16.6944
eV
Raw total energy
-16.6944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs2Te Rb

Computed at

2023-03-20 10:21:08.113271

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: agm005496182).

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 agm005496182
data_agm005496182
_cell_length_a     10.34373
_cell_length_b     10.34373
_cell_length_c     10.34373
_cell_angle_alpha  96.87080
_cell_angle_beta   96.87080
_cell_angle_gamma  139.52932
_cell_volume       673.98082
_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 0.03059 0.37500 0.15559 1.00000
  Cs2 Cs 0.21941 0.87500 0.84441 1.00000
  Cs3 Cs 0.12500 0.96941 0.34441 1.00000
  Cs4 Cs 0.62500 0.78059 0.65559 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
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