ZrHg2
Alexandria ALEXAlex-ID: agm005457666 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_36_spg12
ZrHg Hg
2023-03-22 03:45:04.876320
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005457666).
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 agm005457666
data_agm005457666
_cell_length_a 5.86736
_cell_length_b 5.86736
_cell_length_c 5.86736
_cell_angle_alpha 103.34555
_cell_angle_beta 103.34555
_cell_angle_gamma 122.57162
_cell_volume 149.28746
_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
Zr1 Zr 0.75000 0.75000 0.00000 1.00000
Zr2 Zr 0.25000 0.25000 0.00000 1.00000
Hg1 Hg 0.15897 0.34103 0.50000 1.00000
Hg2 Hg 0.34103 0.84103 0.18206 1.00000
Hg3 Hg 0.65897 0.15897 0.81794 1.00000
Hg4 Hg 0.84103 0.65897 0.50000 1.00000
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