H12PdI6
Alexandria ALEXAlex-ID: agm006113687 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_135_spg148
PdI2 I H6I
2023-07-13 09:28:39.666901
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113687).
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 agm006113687
data_agm006113687
_cell_length_a 8.01491
_cell_length_b 8.01491
_cell_length_c 8.01491
_cell_angle_alpha 104.96998
_cell_angle_beta 104.96998
_cell_angle_gamma 104.96998
_cell_volume 450.42881
_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
H1 H 0.31584 0.52103 0.75533 1.00000
H2 H 0.75533 0.31584 0.52103 1.00000
H3 H 0.52103 0.75533 0.31584 1.00000
H4 H 0.68416 0.47897 0.24467 1.00000
H5 H 0.24467 0.68416 0.47897 1.00000
H6 H 0.47897 0.24467 0.68416 1.00000
H7 H 0.90573 0.92803 0.77412 1.00000
H8 H 0.07197 0.22588 0.09427 1.00000
H9 H 0.22588 0.09427 0.07197 1.00000
H10 H 0.09427 0.07197 0.22588 1.00000
H11 H 0.92803 0.77412 0.90573 1.00000
H12 H 0.77412 0.90573 0.92803 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
I1 I 0.25614 0.19332 0.66561 1.00000
I2 I 0.33439 0.74386 0.80668 1.00000
I3 I 0.80668 0.33439 0.74386 1.00000
I4 I 0.74386 0.80668 0.33439 1.00000
I5 I 0.66561 0.25614 0.19332 1.00000
I6 I 0.19332 0.66561 0.25614 1.00000
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