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Rb6Cd4Sn3Te13

Alexandria ALEX

Alex-ID: agm010646307 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Rb6Cd4Sn3Te13
Alex-ID
agm010646307
Elements
4
Sites
26
Space group
R3m (#160)
Crystal system
trigonal
Volume
1,297.39
ų
Cell a
10.9620
Å
Cell b
10.9620
Å
Cell c
10.9620
Å
α angle
95.55
°
β angle
95.55
°
γ angle
95.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Cd4Sn3Te13
Rb
6.00 · 23.1%
Cd
4.00 · 15.4%
Sn
3.00 · 11.5%
Te
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-78.3927
eV
Raw total energy
-78.3927
eV

Electronic Structure

Indirect band gap
0.8992
eV
Direct band gap
1.0090
eV
DOS at Fermi level
-0.0958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6D13_1_spg160

Decomposition

Rb2CdSnTe4 CdTe

Computed at

2024-08-25 00:05:55.855827

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: agm010646307).

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 agm010646307
data_agm010646307
_cell_length_a     10.96197
_cell_length_b     10.96197
_cell_length_c     10.96197
_cell_angle_alpha  95.55333
_cell_angle_beta   95.55333
_cell_angle_gamma  95.55333
_cell_volume       1297.39441
_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 0.07140 0.51161 0.51161 1.00000
  Rb2 Rb 0.51161 0.51161 0.07140 1.00000
  Rb3 Rb 0.51161 0.07140 0.51161 1.00000
  Rb4 Rb 0.30193 0.86172 0.86172 1.00000
  Rb5 Rb 0.86172 0.86172 0.30193 1.00000
  Rb6 Rb 0.86172 0.30193 0.86172 1.00000
  Cd1 Cd 0.35365 0.35365 0.35365 1.00000
  Cd2 Cd 0.23160 0.94074 0.23160 1.00000
  Cd3 Cd 0.94074 0.23160 0.23160 1.00000
  Cd4 Cd 0.23160 0.23160 0.94074 1.00000
  Sn1 Sn 0.11642 0.57760 0.11642 1.00000
  Sn2 Sn 0.57760 0.11642 0.11642 1.00000
  Sn3 Sn 0.11642 0.11642 0.57760 1.00000
  Te1 Te 0.31017 0.60389 0.31017 1.00000
  Te2 Te 0.60389 0.31017 0.31017 1.00000
  Te3 Te 0.31017 0.31017 0.60389 1.00000
  Te4 Te 0.18886 0.18886 0.18886 1.00000
  Te5 Te 0.18969 0.47821 0.89206 1.00000
  Te6 Te 0.47821 0.89206 0.18969 1.00000
  Te7 Te 0.89206 0.18969 0.47821 1.00000
  Te8 Te 0.47821 0.18969 0.89206 1.00000
  Te9 Te 0.18969 0.89206 0.47821 1.00000
  Te10 Te 0.89206 0.47821 0.18969 1.00000
  Te11 Te 0.05253 0.80376 0.05253 1.00000
  Te12 Te 0.80376 0.05253 0.05253 1.00000
  Te13 Te 0.05253 0.05253 0.80376 1.00000
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