Hf4S9Cl4O
Alexandria ALEXAlex-ID: agm008976565 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D9_1_spg15
Hf4S9Cl4O
2025-01-02 01:22:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008976565).
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 agm008976565
data_agm008976565
_cell_length_a 5.84072
_cell_length_b 11.11680
_cell_length_c 16.58068
_cell_angle_alpha 89.29182
_cell_angle_beta 99.57981
_cell_angle_gamma 105.24141
_cell_volume 1023.67562
_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
Hf1 Hf 0.18059 0.26989 0.13458 1.00000
Hf2 Hf 0.78546 0.07205 0.23316 1.00000
Hf3 Hf 0.73032 0.77050 0.63394 1.00000
Hf4 Hf 0.21390 0.92803 0.76662 1.00000
Hf5 Hf 0.02097 0.57304 0.73279 1.00000
Hf6 Hf 0.26936 0.22902 0.36599 1.00000
Hf7 Hf 0.97974 0.42704 0.26743 1.00000
Hf8 Hf 0.81956 0.73033 0.86548 1.00000
S1 S 0.44641 0.75056 0.74974 1.00000
S2 S 0.94011 0.62500 0.57775 1.00000
S3 S 0.09811 0.99106 0.32679 1.00000
S4 S 0.89253 0.06940 0.39282 1.00000
S5 S 0.97761 0.97418 0.87236 1.00000
S6 S 0.90085 0.00857 0.67285 1.00000
S7 S 0.06024 0.37463 0.42239 1.00000
S8 S 0.71581 0.49231 0.82653 1.00000
S9 S 0.28516 0.50784 0.17384 1.00000
S10 S 0.55369 0.24957 0.25029 1.00000
S11 S 0.63860 0.52673 0.62703 1.00000
S12 S 0.06217 0.57080 0.89248 1.00000
S13 S 0.77216 0.12447 0.07819 1.00000
S14 S 0.02183 0.02609 0.12737 1.00000
S15 S 0.93879 0.42981 0.10775 1.00000
S16 S 0.10664 0.93020 0.60693 1.00000
S17 S 0.36195 0.47283 0.37319 1.00000
S18 S 0.22765 0.87611 0.92168 1.00000
Cl1 Cl 0.55021 0.10464 0.78373 1.00000
Cl2 Cl 0.44872 0.89568 0.21576 1.00000
Cl3 Cl 0.16494 0.39666 0.71559 1.00000
Cl4 Cl 0.83646 0.60360 0.28485 1.00000
Cl5 Cl 0.44632 0.78972 0.51806 1.00000
Cl6 Cl 0.55285 0.20927 0.48190 1.00000
Cl7 Cl 0.62598 0.71085 0.98142 1.00000
Cl8 Cl 0.37450 0.28953 0.01871 1.00000
O1 O 0.05336 0.24950 0.25028 1.00000
O2 O 0.94646 0.75046 0.74972 1.00000
