Th2AlHg2
Alexandria ALEXAlex-ID: agm005949072 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1633_spg12
ThHg2 ThAl2 ThHg
2023-08-03 10:07:19.643361
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005949072).
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 agm005949072
data_agm005949072
_cell_length_a 4.67006
_cell_length_b 6.14392
_cell_length_c 10.13743
_cell_angle_alpha 88.60909
_cell_angle_beta 76.68306
_cell_angle_gamma 67.66286
_cell_volume 261.16066
_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 0.67702 0.31299 0.33296 1.00000
Th2 Th 0.91335 0.26803 0.90528 1.00000
Th3 Th 0.32298 0.68701 0.66704 1.00000
Th4 Th 0.08665 0.73197 0.09472 1.00000
Al1 Al 0.60862 0.11384 0.66893 1.00000
Al2 Al 0.39138 0.88616 0.33107 1.00000
Hg1 Hg 0.09081 0.25805 0.56033 1.00000
Hg2 Hg 0.64704 0.82795 0.87798 1.00000
Hg3 Hg 0.90919 0.74195 0.43967 1.00000
Hg4 Hg 0.35296 0.17205 0.12202 1.00000
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