Rb2(TcS2)3
Alexandria ALEXAlex-ID: agm040443635 · Space group: C2/c (#15)
Basic Information
Formula
Rb2(TcS2)3
Alex-ID
agm040443635
Elements
3
Sites
44
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,101.46
ų
Cell a
10.0836
Å
Cell b
10.0836
Å
Cell c
12.0268
Å
α angle
91.04
°
β angle
88.96
°
γ angle
115.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2(TcS2)3
Rb
8.00 · 18.2%
Tc
12.00 · 27.3%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2034
eV/atom
Corrected total energy
-284.1394
eV
Raw total energy
-268.2164
eV
Electronic Structure
Indirect band gap
0.9890
eV
Direct band gap
0.9908
eV
DOS at Fermi level
-0.1142
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6_46_spg15
Decomposition
Rb2(TcS2)3
Computed at
2025-01-29 16:44:05
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: agm040443635).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040443635
data_agm040443635
_cell_length_a 10.08359
_cell_length_b 10.08359
_cell_length_c 12.02678
_cell_angle_alpha 91.03957
_cell_angle_beta 88.96043
_cell_angle_gamma 115.71944
_cell_volume 1101.46457
_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 0.66179 0.66088 0.74997 1.00000
Rb2 Rb 0.33912 0.33821 0.24997 1.00000
Rb3 Rb 0.02736 0.02645 0.75000 1.00000
Rb4 Rb 0.97355 0.97264 0.25000 1.00000
Rb5 Rb 0.81140 0.56417 0.05068 1.00000
Rb6 Rb 0.56507 0.81050 0.44933 1.00000
Rb7 Rb 0.18950 0.43493 0.94933 1.00000
Rb8 Rb 0.43583 0.18860 0.55068 1.00000
Tc1 Tc 0.01847 0.32423 0.49854 1.00000
Tc2 Tc 0.32516 0.01756 0.00145 1.00000
Tc3 Tc 0.98244 0.67484 0.50145 1.00000
Tc4 Tc 0.67577 0.98153 0.99854 1.00000
Tc5 Tc 0.85822 0.42776 0.61304 1.00000
Tc6 Tc 0.42869 0.85729 0.88696 1.00000
Tc7 Tc 0.14271 0.57131 0.38696 1.00000
Tc8 Tc 0.57224 0.14178 0.11304 1.00000
Tc9 Tc 0.14769 0.57666 0.60668 1.00000
Tc10 Tc 0.57759 0.14676 0.89332 1.00000
Tc11 Tc 0.85324 0.42241 0.39332 1.00000
Tc12 Tc 0.42334 0.85231 0.10668 1.00000
S1 S 0.00822 0.33341 0.29828 1.00000
S2 S 0.33434 0.00731 0.20170 1.00000
S3 S 0.99269 0.66566 0.70170 1.00000
S4 S 0.66659 0.99178 0.79828 1.00000
S5 S 0.20174 0.75608 0.99610 1.00000
S6 S 0.75699 0.20079 0.50391 1.00000
S7 S 0.79921 0.24301 0.00391 1.00000
S8 S 0.24392 0.79826 0.49610 1.00000
S9 S 0.98341 0.65584 0.30107 1.00000
S10 S 0.65675 0.98249 0.19892 1.00000
S11 S 0.01751 0.34325 0.69892 1.00000
S12 S 0.34416 0.01659 0.80107 1.00000
S13 S 0.72047 0.52871 0.50505 1.00000
S14 S 0.52966 0.71958 0.99495 1.00000
S15 S 0.28042 0.47034 0.49495 1.00000
S16 S 0.47129 0.27953 0.00505 1.00000
S17 S 0.89174 0.91241 0.99267 1.00000
S18 S 0.91330 0.89078 0.50734 1.00000
S19 S 0.10922 0.08670 0.00734 1.00000
S20 S 0.08759 0.10826 0.49267 1.00000
S21 S 0.66552 0.34923 0.75955 1.00000
S22 S 0.35013 0.66460 0.74047 1.00000
S23 S 0.33540 0.64987 0.24047 1.00000
S24 S 0.65077 0.33448 0.25955 1.00000
