NiHg3
Alexandria ALEXAlex-ID: agm009594451 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5046_spg62
Hg Ni
2024-05-30 21:14:18.025727
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009594451).
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 agm009594451
data_agm009594451
_cell_length_a 6.86338
_cell_length_b 7.22541
_cell_length_c 13.97523
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 693.04238
_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 0.86244 0.13383 0.37101 1.00000
Ni2 Ni 0.36244 0.36617 0.62899 1.00000
Ni3 Ni 0.13756 0.86617 0.87101 1.00000
Ni4 Ni 0.63756 0.63383 0.12899 1.00000
Ni5 Ni 0.13756 0.86617 0.62899 1.00000
Ni6 Ni 0.63756 0.63383 0.37101 1.00000
Ni7 Ni 0.86244 0.13383 0.12899 1.00000
Ni8 Ni 0.36244 0.36617 0.87101 1.00000
Hg1 Hg 0.01442 0.48761 0.37397 1.00000
Hg2 Hg 0.51442 0.01239 0.62603 1.00000
Hg3 Hg 0.98558 0.51239 0.87397 1.00000
Hg4 Hg 0.48558 0.98761 0.12603 1.00000
Hg5 Hg 0.98558 0.51239 0.62603 1.00000
Hg6 Hg 0.48558 0.98761 0.37397 1.00000
Hg7 Hg 0.01442 0.48761 0.12603 1.00000
Hg8 Hg 0.51442 0.01239 0.87397 1.00000
Hg9 Hg 0.65409 0.33850 0.25000 1.00000
Hg10 Hg 0.15409 0.16150 0.75000 1.00000
Hg11 Hg 0.34591 0.66150 0.75000 1.00000
Hg12 Hg 0.84591 0.83850 0.25000 1.00000
Hg13 Hg 0.16812 0.11976 0.25000 1.00000
Hg14 Hg 0.66812 0.38024 0.75000 1.00000
Hg15 Hg 0.83188 0.88024 0.75000 1.00000
Hg16 Hg 0.33188 0.61976 0.25000 1.00000
Hg17 Hg 0.63320 0.33271 0.49140 1.00000
Hg18 Hg 0.13320 0.16729 0.50860 1.00000
Hg19 Hg 0.36680 0.66729 0.99140 1.00000
Hg20 Hg 0.86680 0.83271 0.00860 1.00000
Hg21 Hg 0.36680 0.66729 0.50860 1.00000
Hg22 Hg 0.86680 0.83271 0.49140 1.00000
Hg23 Hg 0.63320 0.33271 0.00860 1.00000
Hg24 Hg 0.13320 0.16729 0.99140 1.00000
