TcPS2
Alexandria ALEXAlex-ID: agm002124282 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_3422_spg2
P4S7 TcP4 TcS2
2021-11-12 23:39:27.234229
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002124282).
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 agm002124282
data_agm002124282
_cell_length_a 3.93692
_cell_length_b 5.59506
_cell_length_c 8.28362
_cell_angle_alpha 106.92368
_cell_angle_beta 91.81960
_cell_angle_gamma 107.98292
_cell_volume 164.54655
_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 0.72796 0.21052 0.93059 1.00000
Tc2 Tc 0.27204 0.78948 0.06941 1.00000
P1 P 0.69510 0.58781 0.13176 1.00000
P2 P 0.30490 0.41219 0.86824 1.00000
S1 S 0.12987 0.88629 0.82107 1.00000
S2 S 0.87013 0.11371 0.17893 1.00000
S3 S 0.45378 0.67016 0.33899 1.00000
S4 S 0.54622 0.32984 0.66101 1.00000
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