Y3HgC
Alexandria ALEXAlex-ID: agm005770175 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1151_spg51
Y3HgC
2023-07-03 04:23:41.566450
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770175).
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 agm005770175
data_agm005770175
_cell_length_a 6.40081
_cell_length_b 8.88023
_cell_length_c 8.88023
_cell_angle_alpha 110.02731
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 474.23508
_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 0.24989 0.36335 0.63664 1.00000
Y2 Y 0.25011 0.86335 0.13664 1.00000
Y3 Y 0.49962 0.24991 0.25019 1.00000
Y4 Y 0.99962 0.25009 0.24981 1.00000
Y5 Y 0.50038 0.75009 0.74981 1.00000
Y6 Y 0.75011 0.63665 0.36336 1.00000
Y7 Y 0.75035 0.04415 0.45588 1.00000
Y8 Y 0.24965 0.95585 0.54412 1.00000
Y9 Y 0.74989 0.13665 0.86336 1.00000
Y10 Y 0.00038 0.74991 0.75019 1.00000
Y11 Y 0.74965 0.54415 0.95588 1.00000
Y12 Y 0.25035 0.45585 0.04412 1.00000
Hg1 Hg 0.25005 0.58623 0.41374 1.00000
Hg2 Hg 0.74995 0.41377 0.58626 1.00000
Hg3 Hg 0.24995 0.08623 0.91374 1.00000
Hg4 Hg 0.75005 0.91377 0.08626 1.00000
C1 C 0.74928 0.38228 0.11772 1.00000
C2 C 0.24928 0.11772 0.38228 1.00000
C3 C 0.25072 0.61772 0.88228 1.00000
C4 C 0.75072 0.88228 0.61772 1.00000
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