Zr6TlHg5
Alexandria ALEXAlex-ID: agm061674686 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_46_spg71
Zr6TlHg5
2025-01-01 12:43:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm061674686).
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 agm061674686
data_agm061674686
_cell_length_a 8.34586
_cell_length_b 8.34586
_cell_length_c 8.34586
_cell_angle_alpha 148.89112
_cell_angle_beta 118.00939
_cell_angle_gamma 70.98575
_cell_volume 261.43356
_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 0.41836 0.16721 0.25115 1.00000
Zr2 Zr 0.91606 0.16721 0.74885 1.00000
Zr3 Zr 0.25251 0.50000 0.75251 1.00000
Zr4 Zr 0.74749 0.50000 0.24749 1.00000
Zr5 Zr 0.08394 0.83279 0.25115 1.00000
Zr6 Zr 0.58164 0.83279 0.74885 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.83174 0.33174 0.50000 1.00000
Hg2 Hg 0.66709 0.66709 0.00000 1.00000
Hg3 Hg 0.50000 0.00000 0.50000 1.00000
Hg4 Hg 0.33291 0.33291 0.00000 1.00000
Hg5 Hg 0.16826 0.66826 0.50000 1.00000
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