K3HgPCO7
Alexandria ALEXAlex-ID: agm010969879 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E7_7_spg11
K3HgPCO7
2025-03-10 20:06:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010969879).
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 agm010969879
data_agm010969879
_cell_length_a 5.65145
_cell_length_b 7.85675
_cell_length_c 9.82921
_cell_angle_alpha 90.00000
_cell_angle_beta 91.91960
_cell_angle_gamma 90.00000
_cell_volume 436.19220
_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 0.26936 0.25000 0.92147 1.00000
K2 K 0.74295 0.00515 0.72909 1.00000
K3 K 0.74295 0.49485 0.72909 1.00000
K4 K 0.25705 0.50515 0.27091 1.00000
K5 K 0.25705 0.99485 0.27091 1.00000
K6 K 0.73064 0.75000 0.07853 1.00000
Hg1 Hg 0.25351 0.75000 0.62850 1.00000
Hg2 Hg 0.74649 0.25000 0.37150 1.00000
P1 P 0.20361 0.25000 0.58933 1.00000
P2 P 0.79639 0.75000 0.41067 1.00000
C1 C 0.21188 0.75000 0.91912 1.00000
C2 C 0.78812 0.25000 0.08088 1.00000
O1 O 0.75043 0.25000 0.95075 1.00000
O2 O 0.40028 0.75000 0.83980 1.00000
O3 O 0.00324 0.75000 0.86251 1.00000
O4 O 0.26417 0.08943 0.67589 1.00000
O5 O 0.26417 0.41057 0.67589 1.00000
O6 O 0.91900 0.25000 0.56622 1.00000
O7 O 0.68326 0.75000 0.55159 1.00000
O8 O 0.31674 0.25000 0.44841 1.00000
O9 O 0.08100 0.75000 0.43378 1.00000
O10 O 0.73583 0.58943 0.32411 1.00000
O11 O 0.73583 0.91057 0.32411 1.00000
O12 O 0.99676 0.25000 0.13749 1.00000
O13 O 0.59972 0.25000 0.16020 1.00000
O14 O 0.24957 0.75000 0.04925 1.00000
