Tc6HS8
Alexandria ALEXAlex-ID: agm072153228 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_72_spg148
Tc2H TcS2
2024-10-06 11:54:59.181676
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072153228).
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
@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…
# CIF generated by HEAS from Alexandria entry agm072153228
data_agm072153228
_cell_length_a 6.40218
_cell_length_b 6.40218
_cell_length_c 6.40218
_cell_angle_alpha 97.70178
_cell_angle_beta 97.70178
_cell_angle_gamma 97.70178
_cell_volume 254.59490
_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
Tc1 Tc 0.78381 0.59490 0.46686 1.00000
Tc2 Tc 0.59490 0.46686 0.78381 1.00000
Tc3 Tc 0.46686 0.78381 0.59490 1.00000
Tc4 Tc 0.21619 0.40510 0.53314 1.00000
Tc5 Tc 0.40510 0.53314 0.21619 1.00000
Tc6 Tc 0.53314 0.21619 0.40510 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
S1 S 0.81683 0.81683 0.81683 1.00000
S2 S 0.18317 0.18317 0.18317 1.00000
S3 S 0.28854 0.63539 0.86668 1.00000
S4 S 0.63539 0.86668 0.28854 1.00000
S5 S 0.86668 0.28854 0.63539 1.00000
S6 S 0.71146 0.36461 0.13332 1.00000
S7 S 0.36461 0.13332 0.71146 1.00000
S8 S 0.13332 0.71146 0.36461 1.00000
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