Dy8Hg4PS3
Alexandria ALEXAlex-ID: agm004728982 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
Dy4PS3 DyHg
2022-07-10 07:53:31.139103
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004728982).
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 agm004728982
data_agm004728982
_cell_length_a 7.75231
_cell_length_b 8.81535
_cell_length_c 7.74296
_cell_angle_alpha 116.03047
_cell_angle_beta 120.03995
_cell_angle_gamma 90.00000
_cell_volume 394.84810
_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 0.23642 0.71195 0.97576 1.00000
Dy2 Dy 0.23642 0.71185 0.47284 1.00000
Dy3 Dy 0.26241 0.28754 0.52482 1.00000
Dy4 Dy 0.73934 0.71195 0.97576 1.00000
Dy5 Dy 0.26066 0.28805 0.02424 1.00000
Dy6 Dy 0.73759 0.71246 0.47518 1.00000
Dy7 Dy 0.76358 0.28815 0.52716 1.00000
Dy8 Dy 0.76358 0.28805 0.02424 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Hg2 Hg 0.50000 0.00000 0.50000 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
Hg4 Hg 0.00000 0.00000 0.50000 1.00000
P1 P 0.00000 0.50000 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.00000 0.50000 0.50000 1.00000
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