PdPt3F6
Alexandria ALEXAlex-ID: agm005241122 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_857_spg2
PdPtF6 Pt
2023-04-21 09:52:32.364030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241122).
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 agm005241122
data_agm005241122
_cell_length_a 5.58971
_cell_length_b 7.17039
_cell_length_c 5.61040
_cell_angle_alpha 118.10010
_cell_angle_beta 99.41536
_cell_angle_gamma 117.12684
_cell_volume 154.68787
_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
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.00000 0.00000 0.50000 1.00000
Pt2 Pt 0.50000 0.50000 0.00000 1.00000
Pt3 Pt 0.00000 0.50000 0.00000 1.00000
F1 F 0.12056 0.73631 0.87998 1.00000
F2 F 0.87944 0.26369 0.12002 1.00000
F3 F 0.21173 0.82884 0.44164 1.00000
F4 F 0.78827 0.17116 0.55836 1.00000
F5 F 0.45811 0.34290 0.21778 1.00000
F6 F 0.54189 0.65710 0.78222 1.00000
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