Y5Hg2HS
Alexandria ALEXAlex-ID: agm005152389 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Y2HgH2 Y2Hg Y4HgS2
2023-01-07 21:56:37.519768
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152389).
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 agm005152389
data_agm005152389
_cell_length_a 3.94328
_cell_length_b 9.03007
_cell_length_c 12.59826
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.61164
_cell_volume 437.77612
_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 0.35315 0.70629 0.01807 1.00000
Y2 Y 0.69386 0.38772 0.87286 1.00000
Y3 Y 0.50204 0.00407 0.76763 1.00000
Y4 Y 0.30653 0.61306 0.67006 1.00000
Y5 Y 0.96049 0.92099 0.51451 1.00000
Y6 Y 0.64685 0.29371 0.51807 1.00000
Y7 Y 0.30614 0.61228 0.37286 1.00000
Y8 Y 0.49796 0.99593 0.26763 1.00000
Y9 Y 0.69347 0.38694 0.17006 1.00000
Y10 Y 0.03951 0.07901 0.01451 1.00000
Hg1 Hg 0.87767 0.75535 0.83384 1.00000
Hg2 Hg 0.12608 0.25216 0.70247 1.00000
Hg3 Hg 0.12233 0.24465 0.33384 1.00000
Hg4 Hg 0.87392 0.74784 0.20247 1.00000
H1 H 0.56846 0.13693 0.92347 1.00000
H2 H 0.43154 0.86307 0.42347 1.00000
S1 S 0.80266 0.60533 0.52105 1.00000
S2 S 0.19734 0.39467 0.02105 1.00000
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