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Rb5TeSe6

Alexandria ALEX

Alex-ID: agm003676501 · Space group: C2/m (#12)

Basic Information

Formula
Rb5TeSe6
Alex-ID
agm003676501
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.28
ų
Cell a
8.2185
Å
Cell b
8.5041
Å
Cell c
8.4032
Å
α angle
59.60
°
β angle
79.46
°
γ angle
68.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5TeSe6
Rb
5.00 · 41.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-36.0999
eV
Raw total energy
-36.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.9599
Total magnetisation
2.0195
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Rb2Se3 Rb2TeSe2 RbSe

Computed at

2022-04-10 03:03:48.501989

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: agm003676501).

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 agm003676501
data_agm003676501
_cell_length_a     8.21846
_cell_length_b     8.50410
_cell_length_c     8.40316
_cell_angle_alpha  59.60183
_cell_angle_beta   79.45589
_cell_angle_gamma  68.79902
_cell_volume       472.27980
_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 0.50000 0.17163 0.65673 1.00000
  Rb2 Rb 0.00000 0.33419 0.33163 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 1.00000 0.66581 0.66837 1.00000
  Rb5 Rb 0.50000 0.82837 0.34327 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.79446 0.06702 0.26685 1.00000
  Se2 Se 0.20554 0.66613 0.26685 1.00000
  Se3 Se 0.20005 0.18985 0.00000 1.00000
  Se4 Se 0.79995 0.81015 1.00000 1.00000
  Se5 Se 0.79446 0.33387 0.73315 1.00000
  Se6 Se 0.20554 0.93298 0.73315 1.00000
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