Pu5HfS6
Alexandria ALEXAlex-ID: agm006124672 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_185_spg12
HfS PuS
2023-09-09 16:34:35.348749
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124672).
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 agm006124672
data_agm006124672
_cell_length_a 6.74683
_cell_length_b 6.74682
_cell_length_c 6.73257
_cell_angle_alpha 99.62809
_cell_angle_beta 99.62810
_cell_angle_gamma 120.15624
_cell_volume 249.64742
_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
S1 S 0.40220 0.07794 0.23993 1.00000
S2 S 0.92206 0.59780 0.76007 1.00000
S3 S 0.23849 0.23849 0.75601 1.00000
S4 S 0.76151 0.76151 0.24399 1.00000
S5 S 0.07794 0.40220 0.23993 1.00000
S6 S 0.59780 0.92206 0.76007 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.83061 0.16939 0.50000 1.00000
Pu2 Pu 0.66570 0.33430 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.50000 1.00000
Pu4 Pu 0.33430 0.66570 1.00000 1.00000
Pu5 Pu 0.16939 0.83061 0.50000 1.00000
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