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Rb(TeSe2)2

Alexandria ALEX

Alex-ID: agm003458698 · Space group: C2 (#5)

Basic Information

Formula
Rb(TeSe2)2
Alex-ID
agm003458698
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
528.15
ų
Cell a
8.5737
Å
Cell b
8.5732
Å
Cell c
9.2057
Å
α angle
118.56
°
β angle
105.41
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TeSe2)2
Rb
2.00 · 14.3%
Te
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-45.9132
eV
Raw total energy
-45.9132
eV

Electronic Structure

Indirect band gap
0.7232
eV
Direct band gap
0.7242
eV
DOS at Fermi level
-0.1390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

TeSe RbTeSe3

Computed at

2022-02-19 16:33:16.315172

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: agm003458698).

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 agm003458698
data_agm003458698
_cell_length_a     8.57365
_cell_length_b     8.57319
_cell_length_c     9.20574
_cell_angle_alpha  118.55691
_cell_angle_beta   105.40590
_cell_angle_gamma  101.61654
_cell_volume       528.14858
_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
  Rb1 Rb 0.17347 0.67341 0.49994 1.00000
  Rb2 Rb 0.10356 0.10357 0.99999 1.00000
  Te1 Te 0.56134 0.37653 0.74498 1.00000
  Te2 Te 0.63158 0.81651 0.25509 1.00000
  Te3 Te 0.67257 0.36696 0.30750 1.00000
  Te4 Te 0.05953 0.36505 0.69265 1.00000
  Se1 Se 0.86906 0.17612 0.27127 1.00000
  Se2 Se 0.43603 0.58805 0.29317 1.00000
  Se3 Se 0.90473 0.59767 0.72847 1.00000
  Se4 Se 0.81176 0.07111 0.62891 1.00000
  Se5 Se 0.44222 0.18283 0.37107 1.00000
  Se6 Se 0.29494 0.14288 0.70697 1.00000
  Se7 Se 0.46403 0.65790 0.83276 1.00000
  Se8 Se 0.82518 0.63140 0.16722 1.00000
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