ThHgH6Rh
Alexandria ALEXAlex-ID: agm007118786 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_306_spg1
ThH6Rh Hg
2024-03-26 07:08:35.453682
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007118786).
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
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# CIF generated by HEAS from Alexandria entry agm007118786
data_agm007118786
_cell_length_a 4.40450
_cell_length_b 4.41044
_cell_length_c 6.39911
_cell_angle_alpha 91.75124
_cell_angle_beta 90.19994
_cell_angle_gamma 87.92540
_cell_volume 124.16794
_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 0.94458 0.16674 0.27777 1.00000
Hg1 Hg 0.94370 0.16652 0.77776 1.00000
H1 H 0.76541 0.69864 0.41973 1.00000
H2 H 0.12366 0.63484 0.13578 1.00000
H3 H 0.41901 0.35355 0.42044 1.00000
H4 H 0.26967 0.85308 0.48102 1.00000
H5 H 0.61932 0.48028 0.07459 1.00000
H6 H 0.47022 0.97978 0.13510 1.00000
Rh1 Rh 0.44451 0.66670 0.27781 1.00000
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