ThHgIr
Alexandria ALEXAlex-ID: agm005642694 · Space group: P4/nmm (#129)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_86_spg129
ThHgIr
2023-06-17 17:04:36.446430
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642694).
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 agm005642694
data_agm005642694
_cell_length_a 4.04709
_cell_length_b 4.04709
_cell_length_c 9.57252
_cell_angle_alpha 89.96817
_cell_angle_beta 90.03183
_cell_angle_gamma 89.99981
_cell_volume 156.78810
_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
Th1 Th 0.75018 0.24982 0.15190 1.00000
Th2 Th 0.24982 0.75018 0.84810 1.00000
Hg1 Hg 0.75010 0.24990 0.55990 1.00000
Hg2 Hg 0.24990 0.75010 0.44010 1.00000
Ir1 Ir 0.25020 0.74980 0.15243 1.00000
Ir2 Ir 0.74980 0.25020 0.84757 1.00000
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