Th3(I3N)2
Alexandria ALEXAlex-ID: agm071346136 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_800_spg212
ThI4 ThIN
2024-09-12 23:00:49.751661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071346136).
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 agm071346136
data_agm071346136
_cell_length_a 12.10321
_cell_length_b 12.10321
_cell_length_c 12.10321
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1772.97285
_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
Th1 Th 0.62500 0.91634 0.33366 1.00000
Th2 Th 0.87500 0.08366 0.83366 1.00000
Th3 Th 0.37500 0.41634 0.16634 1.00000
Th4 Th 0.12500 0.58366 0.66634 1.00000
Th5 Th 0.33366 0.62500 0.91634 1.00000
Th6 Th 0.83366 0.87500 0.08366 1.00000
Th7 Th 0.16634 0.37500 0.41634 1.00000
Th8 Th 0.66634 0.12500 0.58366 1.00000
Th9 Th 0.91634 0.33366 0.62500 1.00000
Th10 Th 0.08366 0.83366 0.87500 1.00000
Th11 Th 0.41634 0.16634 0.37500 1.00000
Th12 Th 0.58366 0.66634 0.12500 1.00000
I1 I 0.16715 0.11545 0.45098 1.00000
I2 I 0.33285 0.88455 0.95098 1.00000
I3 I 0.83285 0.61545 0.04902 1.00000
I4 I 0.66715 0.38455 0.54902 1.00000
I5 I 0.45098 0.16715 0.11545 1.00000
I6 I 0.95098 0.33285 0.88455 1.00000
I7 I 0.04902 0.83285 0.61545 1.00000
I8 I 0.54902 0.66715 0.38455 1.00000
I9 I 0.11545 0.45098 0.16715 1.00000
I10 I 0.88455 0.95098 0.33285 1.00000
I11 I 0.61545 0.04902 0.83285 1.00000
I12 I 0.38455 0.54902 0.66715 1.00000
I13 I 0.36545 0.91715 0.29902 1.00000
I14 I 0.13455 0.08285 0.79902 1.00000
I15 I 0.86545 0.58285 0.70098 1.00000
I16 I 0.63455 0.41715 0.20098 1.00000
I17 I 0.41715 0.20098 0.63455 1.00000
I18 I 0.58285 0.70098 0.86545 1.00000
I19 I 0.08285 0.79902 0.13455 1.00000
I20 I 0.91715 0.29902 0.36545 1.00000
I21 I 0.70098 0.86545 0.58285 1.00000
I22 I 0.20098 0.63455 0.41715 1.00000
I23 I 0.29902 0.36545 0.91715 1.00000
I24 I 0.79902 0.13455 0.08285 1.00000
N1 N 0.91697 0.91697 0.91697 1.00000
N2 N 0.58303 0.08303 0.41697 1.00000
N3 N 0.08303 0.41697 0.58303 1.00000
N4 N 0.41697 0.58303 0.08303 1.00000
N5 N 0.16697 0.66697 0.83303 1.00000
N6 N 0.33303 0.33303 0.33303 1.00000
N7 N 0.66697 0.83303 0.16697 1.00000
N8 N 0.83303 0.16697 0.66697 1.00000
