Hg3Te2PF6
Alexandria ALEXAlex-ID: agm043736596 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_10_spg12
Hg3P2F12 TeF4 PF5 HgTe
2025-01-09 19:46:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043736596).
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 agm043736596
data_agm043736596
_cell_length_a 4.56745
_cell_length_b 8.06700
_cell_length_c 8.09706
_cell_angle_alpha 119.91331
_cell_angle_beta 98.37366
_cell_angle_gamma 87.32711
_cell_volume 255.72208
_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
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
Hg2 Hg 0.50000 0.00000 0.50000 1.00000
Hg3 Hg 0.50000 0.50000 0.50000 1.00000
Te1 Te 0.96049 0.30790 0.60997 1.00000
Te2 Te 0.03951 0.69210 0.39003 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
F1 F 0.26721 0.08447 0.88764 1.00000
F2 F 0.73279 0.91553 0.11236 1.00000
F3 F 0.31297 0.09638 0.18304 1.00000
F4 F 0.68703 0.90362 0.81696 1.00000
F5 F 0.70264 0.19786 0.09882 1.00000
F6 F 0.29736 0.80214 0.90118 1.00000
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