K2Hf3(CuS4)2
Alexandria ALEXAlex-ID: agm009201718 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D8_15_spg12
K2Hf3(CuS4)2
2024-04-14 13:36:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009201718).
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
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# CIF generated by HEAS from Alexandria entry agm009201718
data_agm009201718
_cell_length_a 7.50178
_cell_length_b 7.50178
_cell_length_c 14.00661
_cell_angle_alpha 65.73931
_cell_angle_beta 65.73931
_cell_angle_gamma 28.64163
_cell_volume 342.17383
_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 0.16708 0.16708 0.20212 1.00000
K2 K 0.83292 0.83292 0.79788 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.15943 0.15943 0.62048 1.00000
Hf3 Hf 0.84057 0.84057 0.37952 1.00000
Cu1 Cu 0.55016 0.55016 0.80502 1.00000
Cu2 Cu 0.44984 0.44984 0.19498 1.00000
S1 S 0.14588 0.14588 0.81039 1.00000
S2 S 0.85412 0.85412 0.18961 1.00000
S3 S 0.20473 0.20473 0.42291 1.00000
S4 S 0.79527 0.79527 0.57709 1.00000
S5 S 0.52965 0.52965 0.65152 1.00000
S6 S 0.47035 0.47035 0.34848 1.00000
S7 S 0.40171 0.40171 0.95569 1.00000
S8 S 0.59829 0.59829 0.04431 1.00000
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