NaInIO6
Alexandria ALEXAlex-ID: agm005102015 · Space group: P4_2nm (#102)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_13_spg102
NaIn(IO3)4 NaO4 NaIO3 In2O3
2022-08-09 16:30:56.963086
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102015).
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 agm005102015
data_agm005102015
_cell_length_a 4.96089
_cell_length_b 4.96089
_cell_length_c 9.70398
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 238.81862
_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 0.50000 0.50000 0.49884 1.00000
Na2 Na 0.00000 0.00000 0.99884 1.00000
In1 In 0.50000 0.50000 0.16783 1.00000
In2 In 0.00000 0.00000 0.66783 1.00000
I1 I 0.50000 0.50000 0.83373 1.00000
I2 I 0.00000 0.00000 0.33373 1.00000
O1 O 0.17935 0.82065 0.48007 1.00000
O2 O 0.82065 0.17935 0.48007 1.00000
O3 O 0.32065 0.32065 0.98007 1.00000
O4 O 0.67935 0.67935 0.98007 1.00000
O5 O 0.18926 0.81074 0.19398 1.00000
O6 O 0.81074 0.18926 0.19398 1.00000
O7 O 0.31074 0.31074 0.69398 1.00000
O8 O 0.68926 0.68926 0.69398 1.00000
O9 O 0.77102 0.22898 0.82575 1.00000
O10 O 0.22898 0.77102 0.82575 1.00000
O11 O 0.72898 0.72898 0.32575 1.00000
O12 O 0.27102 0.27102 0.32575 1.00000
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