Ba(HfS3)2
Alexandria ALEXAlex-ID: agm097102369 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6208_spg123
HfS3 BaHfS3
2025-04-07 06:48:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097102369).
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 agm097102369
data_agm097102369
_cell_length_a 5.08464
_cell_length_b 5.13399
_cell_length_c 8.14139
_cell_angle_alpha 90.01054
_cell_angle_beta 90.00128
_cell_angle_gamma 90.00050
_cell_volume 212.52666
_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
Ba1 Ba 0.39141 0.66670 0.65670 1.00000
Hf1 Hf 0.86873 0.66641 0.07092 1.00000
Hf2 Hf 0.88918 0.16664 0.44549 1.00000
S1 S 0.39156 0.66699 0.04749 1.00000
S2 S 0.39058 0.16661 0.46068 1.00000
S3 S 0.89185 0.96662 0.76887 1.00000
S4 S 0.89711 0.16649 0.14555 1.00000
S5 S 0.89185 0.36703 0.76917 1.00000
S6 S 0.88773 0.66652 0.38511 1.00000
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