K2HfAlS5
Alexandria ALEXAlex-ID: agm005159891 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_78_spg36
HfS3 K2HfS3 KAlS2
2023-01-06 14:10:17.476330
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159891).
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 agm005159891
data_agm005159891
_cell_length_a 3.65379
_cell_length_b 9.65557
_cell_length_c 13.91866
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.90648
_cell_volume 482.17348
_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 0.86708 0.73415 0.81523 1.00000
K2 K 0.12062 0.24124 0.68161 1.00000
K3 K 0.13292 0.26585 0.31523 1.00000
K4 K 0.87938 0.75876 0.18161 1.00000
Hf1 Hf 0.79033 0.58066 0.52581 1.00000
Hf2 Hf 0.20967 0.41934 0.02581 1.00000
Al1 Al 0.57038 0.14076 0.93118 1.00000
Al2 Al 0.42962 0.85924 0.43118 1.00000
S1 S 0.33640 0.67280 0.00269 1.00000
S2 S 0.68879 0.37759 0.89320 1.00000
S3 S 0.50740 0.01480 0.79725 1.00000
S4 S 0.29507 0.59014 0.64769 1.00000
S5 S 0.93812 0.87624 0.52931 1.00000
S6 S 0.66360 0.32720 0.50269 1.00000
S7 S 0.31121 0.62241 0.39320 1.00000
S8 S 0.49260 0.98520 0.29725 1.00000
S9 S 0.70493 0.40986 0.14769 1.00000
S10 S 0.06188 0.12376 0.02931 1.00000
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