TcPS2
Alexandria ALEXAlex-ID: agm002124281 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_689_spg2
P4S7 TcP4 TcS2
2021-11-12 23:46:05.480106
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002124281).
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 agm002124281
data_agm002124281
_cell_length_a 4.30029
_cell_length_b 5.57115
_cell_length_c 8.02974
_cell_angle_alpha 72.98909
_cell_angle_beta 86.20148
_cell_angle_gamma 80.46490
_cell_volume 181.38292
_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 0.08397 0.77856 0.94786 1.00000
Tc2 Tc 0.91603 0.22144 0.05214 1.00000
P1 P 0.36310 0.34979 0.11686 1.00000
P2 P 0.63690 0.65021 0.88314 1.00000
S1 S 0.02509 0.18858 0.77712 1.00000
S2 S 0.97491 0.81142 0.22288 1.00000
S3 S 0.62422 0.32790 0.31957 1.00000
S4 S 0.37578 0.67210 0.68043 1.00000
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