Ca(TaS2)2
Alexandria ALEXAlex-ID: agm005919366 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1316_spg74
Ta5S8 Ta3S2 CaS
2023-10-16 07:57:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005919366).
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
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# CIF generated by HEAS from Alexandria entry agm005919366
data_agm005919366
_cell_length_a 7.10709
_cell_length_b 7.10714
_cell_length_c 7.50134
_cell_angle_alpha 116.83114
_cell_angle_beta 108.43422
_cell_angle_gamma 100.94351
_cell_volume 294.97096
_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
Ca1 Ca 0.21718 0.71718 0.50000 1.00000
Ca2 Ca 0.12908 0.12908 1.00000 1.00000
Ta1 Ta 0.61422 0.37282 0.71582 1.00000
Ta2 Ta 0.65699 0.89841 0.28418 1.00000
Ta3 Ta 0.69030 0.36343 0.34245 1.00000
Ta4 Ta 0.02096 0.34783 0.65754 1.00000
S1 S 0.91668 0.14392 0.25685 1.00000
S2 S 0.42851 0.56091 0.27299 1.00000
S3 S 0.88706 0.65983 0.74315 1.00000
S4 S 0.77169 0.08829 0.68930 1.00000
S5 S 0.39898 0.08237 0.31069 1.00000
S6 S 0.28792 0.15552 0.72701 1.00000
S7 S 0.41417 0.64909 0.83284 1.00000
S8 S 0.81624 0.58132 0.16716 1.00000
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