Zr2TaS6
Alexandria ALEXAlex-ID: agm005757256 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2392_spg12
TaS2 ZrS2
2023-07-09 17:32:22.221153
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757256).
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 agm005757256
data_agm005757256
_cell_length_a 3.56488
_cell_length_b 7.42766
_cell_length_c 9.11985
_cell_angle_alpha 110.99396
_cell_angle_beta 89.99997
_cell_angle_gamma 103.88501
_cell_volume 217.87685
_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
Zr1 Zr 0.66617 0.33235 0.83158 1.00000
Zr2 Zr 0.33382 0.66768 0.16842 1.00000
Ta1 Ta 0.99999 0.00000 0.50001 1.00000
S1 S 0.30078 0.60158 0.87066 1.00000
S2 S 0.69920 0.39844 0.12934 1.00000
S3 S 0.97151 0.94305 0.21511 1.00000
S4 S 0.62703 0.25406 0.52983 1.00000
S5 S 0.02847 0.05696 0.78488 1.00000
S6 S 0.37297 0.74594 0.47017 1.00000
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