K3Sn6Ir
Alexandria ALEXAlex-ID: agm071361603 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2672_spg212
K4Sn9 Sn2Ir KSn
2024-09-10 05:21:30.182162
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071361603).
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 agm071361603
data_agm071361603
_cell_length_a 10.59342
_cell_length_b 10.59342
_cell_length_c 10.59342
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1188.80010
_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
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
K5 K 0.34926 0.34926 0.34926 1.00000
K6 K 0.15074 0.65074 0.84926 1.00000
K7 K 0.65074 0.84926 0.15074 1.00000
K8 K 0.84926 0.15074 0.65074 1.00000
K9 K 0.59926 0.09926 0.40074 1.00000
K10 K 0.90074 0.90074 0.90074 1.00000
K11 K 0.09926 0.40074 0.59926 1.00000
K12 K 0.40074 0.59926 0.09926 1.00000
Sn1 Sn 0.47257 0.16454 0.10632 1.00000
Sn2 Sn 0.02743 0.83546 0.60632 1.00000
Sn3 Sn 0.52743 0.66454 0.39368 1.00000
Sn4 Sn 0.97257 0.33546 0.89368 1.00000
Sn5 Sn 0.10632 0.47257 0.16454 1.00000
Sn6 Sn 0.60632 0.02743 0.83546 1.00000
Sn7 Sn 0.39368 0.52743 0.66454 1.00000
Sn8 Sn 0.89368 0.97257 0.33546 1.00000
Sn9 Sn 0.16454 0.10632 0.47257 1.00000
Sn10 Sn 0.83546 0.60632 0.02743 1.00000
Sn11 Sn 0.66454 0.39368 0.52743 1.00000
Sn12 Sn 0.33546 0.89368 0.97257 1.00000
Sn13 Sn 0.41454 0.22257 0.64368 1.00000
Sn14 Sn 0.08546 0.77743 0.14368 1.00000
Sn15 Sn 0.91454 0.27743 0.35632 1.00000
Sn16 Sn 0.58546 0.72257 0.85632 1.00000
Sn17 Sn 0.72257 0.85632 0.58546 1.00000
Sn18 Sn 0.27743 0.35632 0.91454 1.00000
Sn19 Sn 0.77743 0.14368 0.08546 1.00000
Sn20 Sn 0.22257 0.64368 0.41454 1.00000
Sn21 Sn 0.35632 0.91454 0.27743 1.00000
Sn22 Sn 0.85632 0.58546 0.72257 1.00000
Sn23 Sn 0.64368 0.41454 0.22257 1.00000
Sn24 Sn 0.14368 0.08546 0.77743 1.00000
Ir1 Ir 0.62500 0.62500 0.62500 1.00000
Ir2 Ir 0.87500 0.37500 0.12500 1.00000
Ir3 Ir 0.37500 0.12500 0.87500 1.00000
Ir4 Ir 0.12500 0.87500 0.37500 1.00000
