KHg(CO3)2
Alexandria ALEXAlex-ID: agm004945232 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_487_spg15
HgCO3 K2Hg(CO3)2 HgO5 CO2
2022-07-21 22:07:55.620581
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945232).
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 agm004945232
data_agm004945232
_cell_length_a 6.86751
_cell_length_b 6.86751
_cell_length_c 6.77655
_cell_angle_alpha 102.83804
_cell_angle_beta 102.83804
_cell_angle_gamma 95.01902
_cell_volume 300.65588
_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
K1 K 0.11489 0.88511 0.25000 1.00000
K2 K 0.88511 0.11489 0.75000 1.00000
Hg1 Hg 0.65021 0.34979 0.25000 1.00000
Hg2 Hg 0.34979 0.65021 0.75000 1.00000
C1 C 0.37407 0.16827 0.79297 1.00000
C2 C 0.83173 0.62593 0.70703 1.00000
C3 C 0.62593 0.83173 0.20703 1.00000
C4 C 0.16827 0.37407 0.29297 1.00000
O1 O 0.99272 0.29067 0.17784 1.00000
O2 O 0.70933 0.00728 0.32216 1.00000
O3 O 0.00728 0.70933 0.82216 1.00000
O4 O 0.29067 0.99272 0.67784 1.00000
O5 O 0.31510 0.26943 0.29027 1.00000
O6 O 0.73057 0.68490 0.20973 1.00000
O7 O 0.68490 0.73057 0.70973 1.00000
O8 O 0.26943 0.31510 0.79027 1.00000
O9 O 0.19113 0.55796 0.40617 1.00000
O10 O 0.44204 0.80887 0.09383 1.00000
O11 O 0.80887 0.44204 0.59383 1.00000
O12 O 0.55796 0.19113 0.90617 1.00000
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