NiHg2O3
Alexandria ALEXAlex-ID: agm033407646 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4734_spg12
NiHgO2 HgO
2025-01-18 22:58:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033407646).
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 agm033407646
data_agm033407646
_cell_length_a 5.83802
_cell_length_b 5.83802
_cell_length_c 6.42985
_cell_angle_alpha 81.36343
_cell_angle_beta 98.63657
_cell_angle_gamma 59.93411
_cell_volume 180.88537
_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
Ni1 Ni 0.83332 0.83332 0.00000 1.00000
Ni2 Ni 0.16668 0.16668 0.00000 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
Hg2 Hg 0.50000 0.50000 0.00000 1.00000
Hg3 Hg 0.67915 0.67915 0.50000 1.00000
Hg4 Hg 0.32085 0.32085 0.50000 1.00000
O1 O 0.07071 0.92929 0.82747 1.00000
O2 O 0.92929 0.07071 0.17253 1.00000
O3 O 0.81280 0.55608 0.82880 1.00000
O4 O 0.44392 0.18720 0.82880 1.00000
O5 O 0.55608 0.81280 0.17120 1.00000
O6 O 0.18720 0.44392 0.17120 1.00000
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