PrNdHg6
Alexandria ALEXAlex-ID: agm003772616 · Space group: P-6m2 (#187)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_41_spg38
NdHg3 PrHg3
2022-04-20 06:05:57.370462
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003772616).
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 agm003772616
data_agm003772616
_cell_length_a 5.07572
_cell_length_b 6.83192
_cell_length_c 6.83192
_cell_angle_alpha 120.04230
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 205.08255
_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 0.50000 0.41666 0.58334 1.00000
Nd1 Nd 0.00000 0.08329 0.91671 1.00000
Hg1 Hg 0.00000 0.07429 0.41234 1.00000
Hg2 Hg 0.00000 0.58766 0.92571 1.00000
Hg3 Hg 0.00000 0.58743 0.41257 1.00000
Hg4 Hg 0.50000 0.42314 0.08647 1.00000
Hg5 Hg 0.50000 0.91353 0.57686 1.00000
Hg6 Hg 0.50000 0.91370 0.08630 1.00000
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