Te2IrS6
Alexandria ALEXAlex-ID: agm005689901 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1739_spg12
Ir3S8 Te TeS2
2023-07-09 17:30:35.313303
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689901).
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 agm005689901
data_agm005689901
_cell_length_a 3.64224
_cell_length_b 6.84509
_cell_length_c 11.08682
_cell_angle_alpha 116.43917
_cell_angle_beta 90.00000
_cell_angle_gamma 105.42921
_cell_volume 236.32265
_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
Te1 Te 0.65695 0.31390 0.82364 1.00000
Te2 Te 0.34305 0.68610 0.17636 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
S1 S 0.99260 0.98521 0.70914 1.00000
S2 S 0.68794 0.37588 0.11887 1.00000
S3 S 0.31206 0.62412 0.88113 1.00000
S4 S 0.63300 0.26601 0.58286 1.00000
S5 S 0.36700 0.73399 0.41714 1.00000
S6 S 0.00740 0.01479 0.29086 1.00000
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