Ca3Y2Hg3
Alexandria ALEXAlex-ID: agm005579239 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_16_spg71
Y2Hg Ca3Hg2
2023-06-05 12:27:09.113637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005579239).
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 agm005579239
data_agm005579239
_cell_length_a 3.77883
_cell_length_b 5.44358
_cell_length_c 11.70216
_cell_angle_alpha 103.44951
_cell_angle_beta 99.29156
_cell_angle_gamma 90.00000
_cell_volume 230.86728
_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
Ca1 Ca 0.61918 0.61918 0.23837 1.00000
Ca2 Ca 0.38082 0.38082 0.76163 1.00000
Ca3 Ca 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.73052 0.23052 0.46105 1.00000
Y2 Y 0.26948 0.76948 0.53895 1.00000
Hg1 Hg 0.12133 0.12133 0.24266 1.00000
Hg2 Hg 0.00000 0.50000 0.00000 1.00000
Hg3 Hg 0.87867 0.87867 0.75734 1.00000
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