Dy5Hg2HS
Alexandria ALEXAlex-ID: agm005158313 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Dy6HgS4 Dy2Hg Dy2HgH2
2023-01-07 21:46:35.343690
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158313).
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 agm005158313
data_agm005158313
_cell_length_a 3.93218
_cell_length_b 8.98761
_cell_length_c 12.59370
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.63593
_cell_volume 434.29247
_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
Dy1 Dy 0.35342 0.70684 0.01795 1.00000
Dy2 Dy 0.69376 0.38751 0.87208 1.00000
Dy3 Dy 0.50113 0.00226 0.76929 1.00000
Dy4 Dy 0.30652 0.61304 0.66888 1.00000
Dy5 Dy 0.96066 0.92133 0.51599 1.00000
Dy6 Dy 0.64658 0.29316 0.51795 1.00000
Dy7 Dy 0.30624 0.61249 0.37208 1.00000
Dy8 Dy 0.49887 0.99774 0.26929 1.00000
Dy9 Dy 0.69348 0.38696 0.16888 1.00000
Dy10 Dy 0.03934 0.07867 0.01599 1.00000
Hg1 Hg 0.87663 0.75326 0.83389 1.00000
Hg2 Hg 0.12505 0.25009 0.70186 1.00000
Hg3 Hg 0.12337 0.24674 0.33389 1.00000
Hg4 Hg 0.87495 0.74991 0.20186 1.00000
H1 H 0.56886 0.13772 0.92390 1.00000
H2 H 0.43114 0.86228 0.42390 1.00000
S1 S 0.80258 0.60515 0.52012 1.00000
S2 S 0.19742 0.39485 0.02012 1.00000
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