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RbSn2Te3

Alexandria ALEX

Alex-ID: agm005689517 · Space group: Cmcm (#63)

Basic Information

Formula
RbSn2Te3
Alex-ID
agm005689517
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
508.19
ų
Cell a
7.2937
Å
Cell b
11.5414
Å
Cell c
8.3514
Å
α angle
133.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn2Te3
Rb
2.00 · 16.7%
Sn
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-40.9555
eV
Raw total energy
-40.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_78_spg63

Decomposition

Rb2SnTe3 SnTe

Computed at

2023-08-24 12:48:07.079940

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: agm005689517).

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 agm005689517
data_agm005689517
_cell_length_a     7.29365
_cell_length_b     11.54142
_cell_length_c     8.35142
_cell_angle_alpha  133.70831
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.18597
_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 0.75000 0.34689 0.69378 1.00000
  Rb2 Rb 0.25000 0.65311 0.30622 1.00000
  Sn1 Sn 0.50000 0.14807 1.00000 1.00000
  Sn2 Sn 0.50000 0.85193 1.00000 1.00000
  Sn3 Sn 0.00000 0.85193 0.00000 1.00000
  Sn4 Sn 0.00000 0.14807 1.00000 1.00000
  Te1 Te 0.25000 0.57697 0.74982 1.00000
  Te2 Te 0.75000 0.42303 0.25018 1.00000
  Te3 Te 0.75000 0.82715 0.25018 1.00000
  Te4 Te 0.25000 0.17285 0.74982 1.00000
  Te5 Te 0.25000 0.16957 0.33915 1.00000
  Te6 Te 0.75000 0.83043 0.66085 1.00000
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