MgPd3F9
Alexandria ALEXAlex-ID: agm006004686 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_293_spg9
PdF2 PdF3 MgF2
2023-08-11 19:05:00.762568
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006004686).
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 agm006004686
data_agm006004686
_cell_length_a 6.22759
_cell_length_b 8.06590
_cell_length_c 9.72259
_cell_angle_alpha 93.75864
_cell_angle_beta 71.32112
_cell_angle_gamma 67.29141
_cell_volume 416.66647
_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
Mg1 Mg 0.09441 0.52283 0.94649 1.00000
Mg2 Mg 0.43627 0.02283 0.44649 1.00000
Pd1 Pd 0.81249 0.61067 0.74312 1.00000
Pd2 Pd 0.83373 0.11067 0.24312 1.00000
Pd3 Pd 0.15714 0.92148 0.78624 1.00000
Pd4 Pd 0.13514 0.42148 0.28624 1.00000
Pd5 Pd 0.55677 0.20953 0.70349 1.00000
Pd6 Pd 0.53021 0.70953 0.20349 1.00000
F1 F 0.28873 0.26324 0.40961 1.00000
F2 F 0.03841 0.76324 0.90961 1.00000
F3 F 0.37533 0.30587 0.93290 1.00000
F4 F 0.38589 0.80587 0.43290 1.00000
F5 F 0.30123 0.07472 0.66524 1.00000
F6 F 0.95882 0.57472 0.16524 1.00000
F7 F 0.74201 0.58124 0.96615 1.00000
F8 F 0.71059 0.08124 0.46615 1.00000
F9 F 0.65445 0.93714 0.22580 1.00000
F10 F 0.18260 0.43714 0.72580 1.00000
F11 F 0.46696 0.83361 0.83054 1.00000
F12 F 0.86889 0.33361 0.33054 1.00000
F13 F 0.42877 0.48265 0.22365 1.00000
F14 F 0.86493 0.98265 0.72365 1.00000
F15 F 0.70516 0.39455 0.71226 1.00000
F16 F 0.18803 0.89455 0.21226 1.00000
F17 F 0.95026 0.11996 0.03234 1.00000
F18 F 0.89744 0.61996 0.53234 1.00000
