Y2HgH3
Alexandria ALEXAlex-ID: agm005807407 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_183_spg12
Y2HgH2 YHg3 YH2
2023-07-10 00:06:41.454311
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807407).
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 agm005807407
data_agm005807407
_cell_length_a 3.68043
_cell_length_b 6.42732
_cell_length_c 8.44497
_cell_angle_alpha 109.57537
_cell_angle_beta 90.00000
_cell_angle_gamma 106.63726
_cell_volume 179.32136
_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
Y1 Y 0.47975 0.95951 0.78373 1.00000
Y2 Y 0.52025 0.04049 0.21627 1.00000
Y3 Y 0.83485 0.66970 0.38864 1.00000
Y4 Y 0.16515 0.33030 0.61136 1.00000
Hg1 Hg 0.82944 0.65888 0.94373 1.00000
Hg2 Hg 0.17056 0.34112 0.05627 1.00000
H1 H 0.32696 0.65392 0.54816 1.00000
H2 H 0.98369 0.96738 0.63880 1.00000
H3 H 0.60648 0.21296 0.67304 1.00000
H4 H 0.39352 0.78704 0.32696 1.00000
H5 H 0.01631 0.03262 0.36120 1.00000
H6 H 0.67304 0.34608 0.45184 1.00000
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