Na4NiIr3S8
Alexandria ALEXAlex-ID: agm004726596 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
NaS Ni3S4 NaIrS2 Na2S
2023-02-04 20:00:11.436134
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004726596).
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 agm004726596
data_agm004726596
_cell_length_a 7.28786
_cell_length_b 7.54017
_cell_length_c 7.28627
_cell_angle_alpha 118.88333
_cell_angle_beta 120.00721
_cell_angle_gamma 90.00000
_cell_volume 287.77493
_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 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
Na4 Na 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
S1 S 0.22787 0.68531 0.95761 1.00000
S2 S 0.22720 0.68468 0.45440 1.00000
S3 S 0.27147 0.31449 0.54294 1.00000
S4 S 0.72973 0.68531 0.95761 1.00000
S5 S 0.27027 0.31469 0.04239 1.00000
S6 S 0.72853 0.68551 0.45706 1.00000
S7 S 0.77280 0.31532 0.54560 1.00000
S8 S 0.77213 0.31469 0.04239 1.00000
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