TaCoS3
Alexandria ALEXAlex-ID: agm005750052 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8778_spg62
Co9S8 Co3S4 TaS2
2023-07-05 23:29:02.110197
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005750052).
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 agm005750052
data_agm005750052
_cell_length_a 3.34151
_cell_length_b 11.99614
_cell_length_c 11.64238
_cell_angle_alpha 89.99998
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00000
_cell_volume 466.68680
_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
Ta1 Ta 0.25000 0.28719 0.21023 1.00000
Ta2 Ta 0.75000 0.21281 0.71023 1.00000
Ta3 Ta 0.75000 0.71281 0.78977 1.00000
Ta4 Ta 0.25000 0.78719 0.28977 1.00000
Co1 Co 0.25000 0.04230 0.75965 1.00000
Co2 Co 0.75000 0.45770 0.25965 1.00000
Co3 Co 0.75000 0.95770 0.24035 1.00000
Co4 Co 0.25000 0.54230 0.74035 1.00000
S1 S 0.25000 0.12984 0.58513 1.00000
S2 S 0.75000 0.37016 0.08513 1.00000
S3 S 0.75000 0.87016 0.41487 1.00000
S4 S 0.25000 0.62984 0.91487 1.00000
S5 S 0.25000 0.40426 0.36883 1.00000
S6 S 0.75000 0.09574 0.86883 1.00000
S7 S 0.75000 0.59574 0.63117 1.00000
S8 S 0.25000 0.90426 0.13117 1.00000
S9 S 0.25000 0.35641 0.75659 1.00000
S10 S 0.75000 0.14359 0.25659 1.00000
S11 S 0.75000 0.64359 0.24341 1.00000
S12 S 0.25000 0.85641 0.74341 1.00000
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