Y3HgO6
Alexandria ALEXAlex-ID: agm003573643 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_290_spg36
Y2O3 HgO YO2
2022-03-31 21:58:39.715681
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003573643).
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 agm003573643
data_agm003573643
_cell_length_a 5.67942
_cell_length_b 7.22153
_cell_length_c 7.22153
_cell_angle_alpha 102.46977
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 289.19787
_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 0.46646 0.90951 0.67943 1.00000
Y2 Y 0.96646 0.67943 0.90951 1.00000
Y3 Y 0.41140 0.39956 0.60044 1.00000
Y4 Y 0.91140 0.60044 0.39956 1.00000
Y5 Y 0.96646 0.09049 0.32057 1.00000
Y6 Y 0.46646 0.32057 0.09049 1.00000
Hg1 Hg 0.97263 0.15601 0.84399 1.00000
Hg2 Hg 0.47263 0.84399 0.15601 1.00000
O1 O 0.18780 0.67809 0.64135 1.00000
O2 O 0.68780 0.64135 0.67809 1.00000
O3 O 0.20344 0.42873 0.89791 1.00000
O4 O 0.70344 0.89791 0.42873 1.00000
O5 O 0.26507 0.02516 0.97484 1.00000
O6 O 0.62086 0.21897 0.78103 1.00000
O7 O 0.12086 0.78103 0.21897 1.00000
O8 O 0.76507 0.97484 0.02516 1.00000
O9 O 0.20344 0.10209 0.57127 1.00000
O10 O 0.70344 0.57127 0.10209 1.00000
O11 O 0.18780 0.35865 0.32191 1.00000
O12 O 0.68780 0.32191 0.35865 1.00000
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