INO3
Alexandria ALEXAlex-ID: agm005238807 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_9684_spg33
IN4 NO2 I2O5
2023-05-08 10:58:05.654622
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238807).
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 agm005238807
data_agm005238807
_cell_length_a 8.46581
_cell_length_b 7.04667
_cell_length_c 7.06722
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 421.60040
_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
I1 I 0.48582 0.54456 0.10948 1.00000
I2 I 0.51418 0.45544 0.60948 1.00000
I3 I 0.98582 0.95544 0.60948 1.00000
I4 I 0.01418 0.04456 0.10948 1.00000
N1 N 0.44674 0.88049 0.63912 1.00000
N2 N 0.55326 0.11951 0.13912 1.00000
N3 N 0.94674 0.61951 0.13912 1.00000
N4 N 0.05326 0.38049 0.63912 1.00000
O1 O 0.61737 0.26372 0.06155 1.00000
O2 O 0.38263 0.73628 0.56155 1.00000
O3 O 0.11737 0.23628 0.56155 1.00000
O4 O 0.88263 0.76372 0.06155 1.00000
O5 O 0.93512 0.36486 0.73570 1.00000
O6 O 0.06488 0.63514 0.23570 1.00000
O7 O 0.43512 0.13514 0.23570 1.00000
O8 O 0.56488 0.86486 0.73570 1.00000
O9 O 0.38598 0.46115 0.85916 1.00000
O10 O 0.61402 0.53885 0.35916 1.00000
O11 O 0.88598 0.03885 0.35916 1.00000
O12 O 0.11402 0.96115 0.85916 1.00000
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