CsHg6F2
Alexandria ALEXAlex-ID: agm097923554 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6252_spg1
Cs2HgF4 Hg
2025-04-06 23:38:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097923554).
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 agm097923554
data_agm097923554
_cell_length_a 4.86077
_cell_length_b 6.05719
_cell_length_c 11.25262
_cell_angle_alpha 98.11692
_cell_angle_beta 83.95931
_cell_angle_gamma 115.26388
_cell_volume 296.24117
_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 0.18571 0.71371 0.37831 1.00000
Hg1 Hg 0.45912 0.61332 0.95846 1.00000
Hg2 Hg 0.47390 0.35695 0.64283 1.00000
Hg3 Hg 0.95617 0.02003 0.13452 1.00000
Hg4 Hg 0.13492 0.76247 0.76562 1.00000
Hg5 Hg 0.58760 0.24171 0.07504 1.00000
Hg6 Hg 0.85440 0.16834 0.81488 1.00000
F1 F 0.01515 0.63760 0.13589 1.00000
F2 F 0.83303 0.98587 0.34445 1.00000
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