K3Hg8Sb3
Alexandria ALEXAlex-ID: agm005688702 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_19_spg12
KHgSb Hg
2023-06-29 10:34:42.403614
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688702).
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 agm005688702
data_agm005688702
_cell_length_a 5.26690
_cell_length_b 9.82603
_cell_length_c 9.61058
_cell_angle_alpha 64.02306
_cell_angle_beta 74.09664
_cell_angle_gamma 74.45427
_cell_volume 423.66426
_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 0.29538 0.70721 0.70202 1.00000
K2 K 0.70462 0.29279 0.29798 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.14262 0.13964 0.57511 1.00000
Hg2 Hg 0.85738 0.86036 0.42489 1.00000
Hg3 Hg 0.84332 0.44364 0.86973 1.00000
Hg4 Hg 0.15668 0.55636 0.13027 1.00000
Hg5 Hg 0.49579 0.67983 0.32858 1.00000
Hg6 Hg 0.50421 0.32017 0.67142 1.00000
Hg7 Hg 0.34562 0.01117 0.29759 1.00000
Hg8 Hg 0.65438 0.98883 0.70241 1.00000
Sb1 Sb 0.00000 0.50000 0.50000 1.00000
Sb2 Sb 0.64895 0.71248 0.98962 1.00000
Sb3 Sb 0.35105 0.28752 0.01038 1.00000
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