TaHg3
Alexandria ALEXAlex-ID: agm005495199 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
Hg Ta
2023-03-19 04:39:18.495687
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005495199).
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 agm005495199
data_agm005495199
_cell_length_a 9.43985
_cell_length_b 9.43985
_cell_length_c 9.43985
_cell_angle_alpha 153.59896
_cell_angle_beta 153.59896
_cell_angle_gamma 37.68277
_cell_volume 166.06445
_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
Ta1 Ta 0.38171 0.38171 0.00000 1.00000
Ta2 Ta 0.61829 0.61829 0.00000 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
Hg2 Hg 0.00000 0.50000 0.50000 1.00000
Hg3 Hg 0.75000 0.25000 0.50000 1.00000
Hg4 Hg 0.25000 0.75000 0.50000 1.00000
Hg5 Hg 0.12791 0.12791 0.00000 1.00000
Hg6 Hg 0.87209 0.87209 0.00000 1.00000
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