NaH6Ir2S
Alexandria ALEXAlex-ID: agm007463944 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
H3S Na2H7Ir H3IrS3 Ir
2024-03-15 22:35:17.066028
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463944).
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 agm007463944
data_agm007463944
_cell_length_a 7.02777
_cell_length_b 7.02777
_cell_length_c 4.28177
_cell_angle_alpha 83.28488
_cell_angle_beta 83.28488
_cell_angle_gamma 85.91296
_cell_volume 208.22698
_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 0.63552 0.36448 0.25000 1.00000
Na2 Na 0.36448 0.63552 0.75000 1.00000
H1 H 0.51890 0.02336 0.22161 1.00000
H2 H 0.97664 0.48110 0.27839 1.00000
H3 H 0.48110 0.97664 0.77839 1.00000
H4 H 0.02336 0.51890 0.72161 1.00000
H5 H 0.76342 0.89775 0.36691 1.00000
H6 H 0.10225 0.23658 0.13309 1.00000
H7 H 0.23658 0.10225 0.63309 1.00000
H8 H 0.89775 0.76342 0.86691 1.00000
H9 H 0.57709 0.70682 0.07377 1.00000
H10 H 0.29318 0.42291 0.42623 1.00000
H11 H 0.42291 0.29318 0.92623 1.00000
H12 H 0.70682 0.57709 0.57377 1.00000
Ir1 Ir 0.90230 0.69506 0.46983 1.00000
Ir2 Ir 0.30494 0.09770 0.03017 1.00000
Ir3 Ir 0.09770 0.30494 0.53017 1.00000
Ir4 Ir 0.69506 0.90230 0.96983 1.00000
S1 S 0.18775 0.81225 0.25000 1.00000
S2 S 0.81225 0.18775 0.75000 1.00000
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