Hf4S9Br4O
Alexandria ALEXAlex-ID: agm008976609 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D9_1_spg15
HfS3 Hf4S8Br6O S8Br HfO2
2024-09-30 20:51:26.441654
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008976609).
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 agm008976609
data_agm008976609
_cell_length_a 11.62444
_cell_length_b 11.62444
_cell_length_c 19.30862
_cell_angle_alpha 58.00387
_cell_angle_beta 58.00387
_cell_angle_gamma 29.15430
_cell_volume 1063.65123
_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 0.03385 0.10392 0.63328 1.00000
Hf2 Hf 0.55045 0.30005 0.73049 1.00000
Hf3 Hf 0.10392 0.03385 0.13328 1.00000
Hf4 Hf 0.44955 0.69995 0.26951 1.00000
Hf5 Hf 0.30005 0.55045 0.23049 1.00000
Hf6 Hf 0.89608 0.96615 0.86672 1.00000
Hf7 Hf 0.69995 0.44955 0.76951 1.00000
Hf8 Hf 0.96615 0.89608 0.36672 1.00000
S1 S 0.70497 0.29503 0.25000 1.00000
S2 S 0.37269 0.68553 0.07484 1.00000
S3 S 0.77293 0.90566 0.82415 1.00000
S4 S 0.49848 0.18610 0.89162 1.00000
S5 S 0.10810 0.97592 0.37700 1.00000
S6 S 0.22707 0.09434 0.17585 1.00000
S7 S 0.62731 0.31447 0.92516 1.00000
S8 S 0.90566 0.77293 0.32415 1.00000
S9 S 0.09434 0.22707 0.67585 1.00000
S10 S 0.29503 0.70497 0.75000 1.00000
S11 S 0.02408 0.89190 0.12300 1.00000
S12 S 0.18610 0.49848 0.39162 1.00000
S13 S 0.68553 0.37269 0.57484 1.00000
S14 S 0.89190 0.02408 0.62300 1.00000
S15 S 0.81390 0.50152 0.60838 1.00000
S16 S 0.50152 0.81390 0.10838 1.00000
S17 S 0.97592 0.10810 0.87700 1.00000
S18 S 0.31447 0.62731 0.42516 1.00000
Br1 Br 0.77722 0.53417 0.29079 1.00000
Br2 Br 0.22278 0.46583 0.70921 1.00000
Br3 Br 0.46583 0.22278 0.20921 1.00000
Br4 Br 0.53417 0.77722 0.79079 1.00000
Br5 Br 0.93226 0.35463 0.00635 1.00000
Br6 Br 0.06774 0.64537 0.99365 1.00000
Br7 Br 0.64537 0.06774 0.49365 1.00000
Br8 Br 0.35463 0.93226 0.50635 1.00000
O1 O 0.79495 0.20505 0.75000 1.00000
O2 O 0.20505 0.79495 0.25000 1.00000
