PmCd2IO6
Alexandria ALEXAlex-ID: agm004948720 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
PmIO4 CdO
2022-07-29 11:07:26.539347
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004948720).
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 agm004948720
data_agm004948720
_cell_length_a 5.84536
_cell_length_b 5.84512
_cell_length_c 6.07399
_cell_angle_alpha 61.23534
_cell_angle_beta 61.22916
_cell_angle_gamma 59.99129
_cell_volume 149.40890
_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
Pm1 Pm 0.81246 0.81251 0.56262 1.00000
Cd1 Cd 0.54505 0.54501 0.36498 1.00000
Cd2 Cd 0.02497 0.02506 0.92497 1.00000
I1 I 0.32139 0.32148 0.03569 1.00000
O1 O 0.60158 0.20465 0.25450 1.00000
O2 O 0.20468 0.93923 0.25439 1.00000
O3 O 0.93939 0.60151 0.25442 1.00000
O4 O 0.41562 0.67011 0.78783 1.00000
O5 O 0.67018 0.12634 0.78783 1.00000
O6 O 0.12628 0.41570 0.78798 1.00000
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