NiHg3Pb5
Alexandria ALEXAlex-ID: agm072353692 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_342_spg1
Ni Hg Pb
2024-09-24 18:44:50.011297
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072353692).
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 agm072353692
data_agm072353692
_cell_length_a 5.95980
_cell_length_b 5.98542
_cell_length_c 8.64027
_cell_angle_alpha 108.01725
_cell_angle_beta 107.78226
_cell_angle_gamma 107.39739
_cell_volume 251.37492
_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
Ni1 Ni 0.95025 0.94100 0.00001 1.00000
Hg1 Hg 0.21995 0.66683 0.99961 1.00000
Hg2 Hg 0.43652 0.94315 0.49460 1.00000
Hg3 Hg 0.94780 0.45284 0.50471 1.00000
Pb1 Pb 0.67384 0.21185 0.00030 1.00000
Pb2 Pb 0.03708 0.04668 0.73686 1.00000
Pb3 Pb 0.84238 0.85009 0.26174 1.00000
Pb4 Pb 0.36645 0.36570 0.27137 1.00000
Pb5 Pb 0.52573 0.52186 0.73081 1.00000
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