KHfNiS3
Alexandria ALEXAlex-ID: agm005026041 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_429_spg11
KHfNiS3
2022-07-10 00:35:58.816218
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005026041).
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 agm005026041
data_agm005026041
_cell_length_a 3.69496
_cell_length_b 8.53892
_cell_length_c 9.09009
_cell_angle_alpha 112.36443
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 265.22871
_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 0.25000 0.21846 0.24727 1.00000
K2 K 0.75000 0.78154 0.75273 1.00000
Hf1 Hf 0.25000 0.68812 0.16369 1.00000
Hf2 Hf 0.75000 0.31188 0.83631 1.00000
Ni1 Ni 0.25000 0.08765 0.59246 1.00000
Ni2 Ni 0.75000 0.91235 0.40754 1.00000
S1 S 0.75000 0.88059 0.14172 1.00000
S2 S 0.25000 0.11941 0.85828 1.00000
S3 S 0.25000 0.79503 0.46314 1.00000
S4 S 0.75000 0.20497 0.53686 1.00000
S5 S 0.75000 0.46859 0.14963 1.00000
S6 S 0.25000 0.53141 0.85037 1.00000
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