CaAgHg6
Alexandria ALEXAlex-ID: agm005806077 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_274_spg12
CaHg3 Hg Ag
2023-07-24 17:26:50.752929
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806077).
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 agm005806077
data_agm005806077
_cell_length_a 4.56558
_cell_length_b 5.49749
_cell_length_c 8.90740
_cell_angle_alpha 77.00675
_cell_angle_beta 75.15139
_cell_angle_gamma 65.46512
_cell_volume 194.79996
_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 0.00000 0.50000 0.50000 1.00000
Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.24526 0.86394 0.64557 1.00000
Hg2 Hg 0.50793 0.23196 0.75220 1.00000
Hg3 Hg 0.25428 0.38101 0.11044 1.00000
Hg4 Hg 0.49207 0.76804 0.24780 1.00000
Hg5 Hg 0.75474 0.13606 0.35443 1.00000
Hg6 Hg 0.74572 0.61899 0.88956 1.00000
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