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RbTc2S3

Alexandria ALEX

Alex-ID: agm005595060 · Space group: C2/m (#12)

Basic Information

Formula
RbTc2S3
Alex-ID
agm005595060
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.77
ų
Cell a
3.5995
Å
Cell b
7.1431
Å
Cell c
12.6641
Å
α angle
112.72
°
β angle
98.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTc2S3
Rb
2.00 · 16.7%
Tc
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.8502
eV/atom
Corrected total energy
-78.3665
eV
Raw total energy
-74.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
5.2153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1230_spg12

Decomposition

Rb2(TcS2)3 Tc

Computed at

2023-08-25 05:57:06.094765

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: agm005595060).

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 agm005595060
data_agm005595060
_cell_length_a     3.59951
_cell_length_b     7.14308
_cell_length_c     12.66405
_cell_angle_alpha  112.71685
_cell_angle_beta   98.17030
_cell_angle_gamma  89.99997
_cell_volume       296.76731
_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 0.40052 0.36541 0.80105 1.00000
  Rb2 Rb 0.59948 0.63459 0.19895 1.00000
  Tc1 Tc 0.28506 0.62904 0.57012 1.00000
  Tc2 Tc 0.71494 0.37096 0.42988 1.00000
  Tc3 Tc 0.93952 0.92192 0.87905 1.00000
  Tc4 Tc 0.06048 0.07808 0.12095 1.00000
  S1 S 0.25897 0.28106 0.51795 1.00000
  S2 S 0.99820 0.74578 0.99639 1.00000
  S3 S 0.38002 0.84868 0.76004 1.00000
  S4 S 0.74103 0.71894 0.48205 1.00000
  S5 S 0.61998 0.15132 0.23996 1.00000
  S6 S 0.00180 0.25422 0.00361 1.00000
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