P6PdI12
Alexandria ALEXAlex-ID: agm006111731 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_276_spg148
PI3 P2Pd
2023-09-04 03:16:11.911060
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111731).
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 agm006111731
data_agm006111731
_cell_length_a 14.73281
_cell_length_b 14.73281
_cell_length_c 14.73281
_cell_angle_alpha 37.73384
_cell_angle_beta 37.73384
_cell_angle_gamma 37.73384
_cell_volume 1074.59418
_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
P1 P 0.09387 0.30660 0.35312 1.00000
P2 P 0.69340 0.64688 0.90613 1.00000
P3 P 0.64688 0.90613 0.69340 1.00000
P4 P 0.90613 0.69340 0.64688 1.00000
P5 P 0.30660 0.35312 0.09387 1.00000
P6 P 0.35312 0.09387 0.30660 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
I1 I 0.61968 0.07957 0.71041 1.00000
I2 I 0.07957 0.71041 0.61968 1.00000
I3 I 0.71041 0.61968 0.07957 1.00000
I4 I 0.38032 0.92043 0.28959 1.00000
I5 I 0.92043 0.28959 0.38032 1.00000
I6 I 0.28959 0.38032 0.92043 1.00000
I7 I 0.10942 0.08224 0.69573 1.00000
I8 I 0.30427 0.89058 0.91776 1.00000
I9 I 0.91776 0.30427 0.89058 1.00000
I10 I 0.89058 0.91776 0.30427 1.00000
I11 I 0.69573 0.10942 0.08224 1.00000
I12 I 0.08224 0.69573 0.10942 1.00000
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