Na2Ti(IrS3)2
Alexandria ALEXAlex-ID: agm004580368 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
Na3(TiS2)5 NaIrS2 IrS2
2022-06-24 04:31:22.018080
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580368).
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 agm004580368
data_agm004580368
_cell_length_a 6.15719
_cell_length_b 6.15719
_cell_length_c 6.99732
_cell_angle_alpha 98.42284
_cell_angle_beta 98.42284
_cell_angle_gamma 120.19667
_cell_volume 219.15745
_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
Na1 Na 0.83481 0.16519 0.00000 1.00000
Na2 Na 0.16519 0.83481 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.33301 0.66699 0.50000 1.00000
Ir2 Ir 0.66699 0.33301 0.50000 1.00000
S1 S 0.72355 0.72355 0.69434 1.00000
S2 S 0.06406 0.40777 0.69409 1.00000
S3 S 0.27645 0.27645 0.30566 1.00000
S4 S 0.40777 0.06406 0.69409 1.00000
S5 S 0.93594 0.59223 0.30591 1.00000
S6 S 0.59223 0.93594 0.30591 1.00000
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