Th2HI3
Alexandria ALEXAlex-ID: agm003428699 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_82_spg12
Th(HI)2 Th ThI2
2022-02-13 08:29:50.601917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003428699).
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 agm003428699
data_agm003428699
_cell_length_a 3.86614
_cell_length_b 10.05489
_cell_length_c 11.12271
_cell_angle_alpha 72.94771
_cell_angle_beta 79.99147
_cell_angle_gamma 78.91578
_cell_volume 402.47059
_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 0.87295 0.46869 0.78540 1.00000
Th2 Th 0.12705 0.53131 0.21460 1.00000
Th3 Th 0.55548 0.32172 0.56732 1.00000
Th4 Th 0.44452 0.67828 0.43268 1.00000
H1 H 0.42088 0.51453 0.64372 1.00000
H2 H 0.57912 0.48547 0.35628 1.00000
I1 I 0.03878 0.13758 0.78486 1.00000
I2 I 0.96122 0.86242 0.21514 1.00000
I3 I 0.66870 0.68312 0.97949 1.00000
I4 I 0.33130 0.31688 0.02051 1.00000
I5 I 0.78972 0.80414 0.61641 1.00000
I6 I 0.21028 0.19586 0.38359 1.00000
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