K2NiS15
Alexandria ALEXAlex-ID: agm018919956 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C15_12_spg9
K2NiS15
2024-10-26 20:26:05.811647
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018919956).
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 agm018919956
data_agm018919956
_cell_length_a 9.01837
_cell_length_b 9.01837
_cell_length_c 14.02257
_cell_angle_alpha 78.84340
_cell_angle_beta 78.84340
_cell_angle_gamma 91.77719
_cell_volume 1094.99238
_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 0.75416 0.68794 0.19809 1.00000
K2 K 0.68794 0.75416 0.69809 1.00000
K3 K 0.10635 0.22290 0.38198 1.00000
K4 K 0.22290 0.10635 0.88198 1.00000
Ni1 Ni 0.16441 0.82352 0.25670 1.00000
Ni2 Ni 0.82352 0.16441 0.75670 1.00000
S1 S 0.38221 0.50954 0.20671 1.00000
S2 S 0.50954 0.38221 0.70671 1.00000
S3 S 0.35011 0.52405 0.06007 1.00000
S4 S 0.52405 0.35011 0.56007 1.00000
S5 S 0.47944 0.13291 0.33272 1.00000
S6 S 0.13291 0.47944 0.83272 1.00000
S7 S 0.41673 0.90759 0.40856 1.00000
S8 S 0.90759 0.41673 0.90856 1.00000
S9 S 0.19591 0.86585 0.40954 1.00000
S10 S 0.86585 0.19591 0.90954 1.00000
S11 S 0.39608 0.72193 0.23118 1.00000
S12 S 0.72193 0.39608 0.73118 1.00000
S13 S 0.12854 0.58621 0.07917 1.00000
S14 S 0.58621 0.12854 0.57917 1.00000
S15 S 0.13134 0.80413 0.09778 1.00000
S16 S 0.80413 0.13134 0.59778 1.00000
S17 S 0.26032 0.07151 0.18238 1.00000
S18 S 0.07151 0.26032 0.68238 1.00000
S19 S 0.48113 0.10473 0.18830 1.00000
S20 S 0.10473 0.48113 0.68830 1.00000
S21 S 0.03638 0.58727 0.32407 1.00000
S22 S 0.58727 0.03638 0.82407 1.00000
S23 S 0.82410 0.91263 0.41114 1.00000
S24 S 0.91263 0.82410 0.91114 1.00000
S25 S 0.92927 0.57602 0.46591 1.00000
S26 S 0.57602 0.92927 0.96591 1.00000
S27 S 0.93523 0.93936 0.26829 1.00000
S28 S 0.93936 0.93523 0.76829 1.00000
S29 S 0.73020 0.68861 0.45639 1.00000
S30 S 0.68861 0.73020 0.95639 1.00000
