CsNa2PmI6
Alexandria ALEXAlex-ID: agm004962829 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
CsNa2PmI6
2022-07-27 04:57:30.375730
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004962829).
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 agm004962829
data_agm004962829
_cell_length_a 8.32816
_cell_length_b 8.32511
_cell_length_c 9.08957
_cell_angle_alpha 62.72608
_cell_angle_beta 62.71688
_cell_angle_gamma 59.99911
_cell_volume 463.07826
_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
Cs1 Cs 0.79830 0.79818 0.60529 1.00000
Na1 Na 0.51830 0.51842 0.44540 1.00000
Na2 Na 0.99801 0.99836 0.00487 1.00000
Pm1 Pm 0.32763 0.32744 0.01742 1.00000
I1 I 0.57817 0.25678 0.22870 1.00000
I2 I 0.25673 0.93617 0.22858 1.00000
I3 I 0.93631 0.57829 0.22866 1.00000
I4 I 0.32461 0.73630 0.75205 1.00000
I5 I 0.73633 0.18712 0.75204 1.00000
I6 I 0.18720 0.32454 0.75218 1.00000
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