Cd4HgO5
Alexandria ALEXAlex-ID: agm003658905 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
CdHgO2 CdO
2022-04-26 08:19:30.669184
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658905).
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
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# CIF generated by HEAS from Alexandria entry agm003658905
data_agm003658905
_cell_length_a 4.78632
_cell_length_b 5.90687
_cell_length_c 5.90687
_cell_angle_alpha 80.55242
_cell_angle_beta 66.09957
_cell_angle_gamma 66.09957
_cell_volume 139.58806
_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
Cd1 Cd 0.39796 0.40404 0.80204 1.00000
Cd2 Cd 0.80201 0.80204 0.59596 1.00000
Cd3 Cd 0.20000 0.19796 0.40404 1.00000
Cd4 Cd 0.60405 0.59596 0.19796 1.00000
Hg1 Hg 0.00114 0.00000 1.00000 1.00000
O1 O 0.89497 0.41451 0.79754 1.00000
O2 O 0.30948 0.79754 0.58549 1.00000
O3 O 0.69251 0.20246 0.41451 1.00000
O4 O 0.10702 0.58549 0.20246 1.00000
O5 O 0.50115 1.00000 0.00000 1.00000
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