Ac6HfS12
Alexandria ALEXAlex-ID: agm006126702 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_2_spg148
Ac2HfS5 Ac2S3 AcS2
2023-08-30 00:27:51.192333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006126702).
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 agm006126702
data_agm006126702
_cell_length_a 8.35381
_cell_length_b 8.35381
_cell_length_c 8.35381
_cell_angle_alpha 98.58750
_cell_angle_beta 98.58750
_cell_angle_gamma 98.58748
_cell_volume 561.13161
_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
Ac1 Ac 0.13591 0.28708 0.62259 1.00000
Ac2 Ac 0.71292 0.37741 0.86409 1.00000
Ac3 Ac 0.37741 0.86409 0.71292 1.00000
Ac4 Ac 0.86409 0.71292 0.37741 1.00000
Ac5 Ac 0.28708 0.62259 0.13591 1.00000
Ac6 Ac 0.62259 0.13591 0.28708 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
S1 S 0.44966 0.17703 0.58311 1.00000
S2 S 0.17703 0.58311 0.44966 1.00000
S3 S 0.58311 0.44966 0.17703 1.00000
S4 S 0.55034 0.82297 0.41689 1.00000
S5 S 0.82297 0.41689 0.55034 1.00000
S6 S 0.41689 0.55034 0.82297 1.00000
S7 S 0.03215 0.93756 0.69656 1.00000
S8 S 0.30344 0.96785 0.06244 1.00000
S9 S 0.06244 0.30344 0.96785 1.00000
S10 S 0.96785 0.06244 0.30344 1.00000
S11 S 0.69656 0.03215 0.93756 1.00000
S12 S 0.93756 0.69656 0.03215 1.00000
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