Pr2SmHg4
Alexandria ALEXAlex-ID: agm005846292 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_112_spg166
Sm3Hg4 Pr3Hg4
2023-10-14 14:51:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005846292).
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 agm005846292
data_agm005846292
_cell_length_a 5.23340
_cell_length_b 5.23340
_cell_length_c 9.52763
_cell_angle_alpha 74.05924
_cell_angle_beta 74.05923
_cell_angle_gamma 60.00001
_cell_volume 214.32204
_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 0.75647 0.75647 0.73058 1.00000
Pr2 Pr 0.24353 0.24353 0.26942 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.87370 0.87370 0.37891 1.00000
Hg2 Hg 0.12630 0.12630 0.62109 1.00000
Hg3 Hg 0.62775 0.62775 0.11675 1.00000
Hg4 Hg 0.37225 0.37225 0.88325 1.00000
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