ThI4
Alexandria ALEXAlex-ID: agm010147246 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_410_spg72
ThI4
2024-03-06 09:52:01.116549
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010147246).
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 agm010147246
data_agm010147246
_cell_length_a 7.66617
_cell_length_b 8.90986
_cell_length_c 9.23800
_cell_angle_alpha 113.24867
_cell_angle_beta 108.04134
_cell_angle_gamma 98.21786
_cell_volume 525.24607
_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 0.75037 0.00093 0.00056 1.00000
Th2 Th 0.24963 0.99907 0.99944 1.00000
I1 I 0.61872 0.02372 0.30813 1.00000
I2 I 0.15938 0.25290 0.31412 1.00000
I3 I 0.39435 0.66508 0.86446 1.00000
I4 I 0.99176 0.22052 0.87874 1.00000
I5 I 0.60565 0.33492 0.13554 1.00000
I6 I 0.00824 0.77948 0.12126 1.00000
I7 I 0.84062 0.74710 0.68588 1.00000
I8 I 0.38128 0.97628 0.69187 1.00000
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