Zr3(Ag2Hg)2
Alexandria ALEXAlex-ID: agm005671596 · Space group: Cccm (#66)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_520_spg66
Zr2Ag3Hg Ag ZrHg
2023-06-30 22:38:33.950376
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671596).
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 agm005671596
data_agm005671596
_cell_length_a 5.77187
_cell_length_b 8.43269
_cell_length_c 8.43269
_cell_angle_alpha 59.98685
_cell_angle_beta 89.99895
_cell_angle_gamma 89.99895
_cell_volume 355.40362
_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 0.74998 0.16415 0.16415 1.00000
Zr2 Zr 0.75002 0.83585 0.83585 1.00000
Zr3 Zr 0.25002 0.83585 0.83585 1.00000
Zr4 Zr 0.24998 0.16415 0.16415 1.00000
Zr5 Zr 0.25000 0.50000 0.50000 1.00000
Zr6 Zr 0.75000 0.50000 0.50000 1.00000
Ag1 Ag 0.50000 0.83341 0.16327 1.00000
Ag2 Ag 1.00000 0.83673 0.16659 1.00000
Ag3 Ag 0.50000 0.16659 0.83673 1.00000
Ag4 Ag 0.00000 0.16327 0.83341 1.00000
Ag5 Ag 0.00017 0.16307 0.50336 1.00000
Ag6 Ag 0.49983 0.49664 0.83693 1.00000
Ag7 Ag 0.99983 0.83693 0.49664 1.00000
Ag8 Ag 0.50017 0.50336 0.16307 1.00000
Hg1 Hg 0.50018 0.17100 0.49995 1.00000
Hg2 Hg 0.99982 0.50005 0.82900 1.00000
Hg3 Hg 0.49982 0.82900 0.50005 1.00000
Hg4 Hg 0.00018 0.49995 0.17100 1.00000
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