PrHgH6
Alexandria ALEXAlex-ID: agm076154050 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_41_spg38
HgH4 PrH3 Hg
2025-06-26 22:26:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076154050).
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 agm076154050
data_agm076154050
_cell_length_a 5.18743
_cell_length_b 6.60736
_cell_length_c 5.38113
_cell_angle_alpha 61.65330
_cell_angle_beta 127.31567
_cell_angle_gamma 141.50390
_cell_volume 91.30629
_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
Pr1 Pr 0.17243 0.15510 0.16625 1.00000
Hg1 Hg 0.74806 0.65485 0.70105 1.00000
H1 H 0.63751 0.15621 0.12916 1.00000
H2 H 0.01350 0.65645 0.27303 1.00000
H3 H 0.44373 0.65664 0.05948 1.00000
H4 H 0.66780 0.15779 0.65908 1.00000
H5 H 0.75225 0.15576 0.31623 1.00000
H6 H 0.06473 0.65721 0.44573 1.00000
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