CsNbHgCl6
Alexandria ALEXAlex-ID: agm005100111 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
CsNbCl6 Hg
2022-08-14 03:25:46.070959
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100111).
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 agm005100111
data_agm005100111
_cell_length_a 8.00634
_cell_length_b 8.00605
_cell_length_c 6.51958
_cell_angle_alpha 89.99833
_cell_angle_beta 89.99863
_cell_angle_gamma 60.00120
_cell_volume 361.91589
_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
Cs1 Cs 0.99997 0.00001 0.99999 1.00000
Nb1 Nb 0.33334 0.33333 0.49999 1.00000
Hg1 Hg 0.66663 0.66668 0.49999 1.00000
Cl1 Cl 0.09093 0.32876 0.28937 1.00000
Cl2 Cl 0.32874 0.09096 0.71061 1.00000
Cl3 Cl 0.58024 0.32876 0.71059 1.00000
Cl4 Cl 0.09094 0.58028 0.71060 1.00000
Cl5 Cl 0.32874 0.58029 0.28938 1.00000
Cl6 Cl 0.58024 0.09098 0.28939 1.00000
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