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Rb2Dy2TeS6

Alexandria ALEX

Alex-ID: agm034705675 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Dy2TeS6
Alex-ID
agm034705675
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.37
ų
Cell a
6.9157
Å
Cell b
6.9157
Å
Cell c
8.2200
Å
α angle
81.86
°
β angle
98.14
°
γ angle
60.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Dy2TeS6
Rb
2.00 · 18.2%
Dy
2.00 · 18.2%
Te
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.7108
eV/atom
Corrected total energy
-57.8682
eV
Raw total energy
-53.8875
eV

Electronic Structure

Indirect band gap
2.4467
eV
Direct band gap
2.4467
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbDy3S5 Rb2TeS3 Rb4TeS15 Te

Computed at

2024-12-20 15:48:29

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: agm034705675).

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 agm034705675
data_agm034705675
_cell_length_a     6.91568
_cell_length_b     6.91568
_cell_length_c     8.22002
_cell_angle_alpha  81.85670
_cell_angle_beta   98.14330
_cell_angle_gamma  60.22985
_cell_volume       327.36920
_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 0.83257 0.83257 0.50000 1.00000
  Rb2 Rb 0.16743 0.16743 0.50000 1.00000
  Dy1 Dy 0.33345 0.33345 0.00000 1.00000
  Dy2 Dy 0.66655 0.66655 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.26175 0.73825 0.81328 1.00000
  S2 S 0.61141 0.06219 0.81331 1.00000
  S3 S 0.73825 0.26175 0.18672 1.00000
  S4 S 0.93781 0.38859 0.81331 1.00000
  S5 S 0.38859 0.93781 0.18669 1.00000
  S6 S 0.06219 0.61141 0.18669 1.00000
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