NaZrI5
Alexandria ALEXAlex-ID: agm005755215 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_419_spg15
Na2ZrI6 ZrI4
2023-07-14 14:41:49.099228
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755215).
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 agm005755215
data_agm005755215
_cell_length_a 8.07708
_cell_length_b 8.07708
_cell_length_c 11.61537
_cell_angle_alpha 109.11585
_cell_angle_beta 109.11585
_cell_angle_gamma 90.65507
_cell_volume 670.50751
_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
Na1 Na 0.94147 0.55853 0.25000 1.00000
Na2 Na 0.05853 0.44147 0.75000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.50000 0.50000 0.50000 1.00000
I1 I 0.82751 0.87016 0.13672 1.00000
I2 I 0.74308 0.25075 0.47494 1.00000
I3 I 0.37016 0.32751 0.63672 1.00000
I4 I 0.22826 0.27174 0.25000 1.00000
I5 I 0.24925 0.75692 0.02506 1.00000
I6 I 0.75075 0.24308 0.97494 1.00000
I7 I 0.77174 0.72826 0.75000 1.00000
I8 I 0.62984 0.67249 0.36328 1.00000
I9 I 0.25692 0.74925 0.52506 1.00000
I10 I 0.17249 0.12984 0.86328 1.00000
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