ThGaI5
Alexandria ALEXAlex-ID: agm005754860 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_397_spg15
Th(GaI3)2 ThI4
2023-07-14 06:11:21.854964
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754860).
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 agm005754860
data_agm005754860
_cell_length_a 8.40027
_cell_length_b 8.40027
_cell_length_c 11.89625
_cell_angle_alpha 69.37699
_cell_angle_beta 69.37699
_cell_angle_gamma 71.86602
_cell_volume 718.32708
_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 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.49627 0.50373 0.75000 1.00000
Ga2 Ga 0.50373 0.49627 0.25000 1.00000
I1 I 0.31778 0.15498 0.85711 1.00000
I2 I 0.35709 0.78537 0.53332 1.00000
I3 I 0.15498 0.31778 0.35711 1.00000
I4 I 0.88757 0.11243 0.75000 1.00000
I5 I 0.21463 0.64291 0.96668 1.00000
I6 I 0.78537 0.35709 0.03332 1.00000
I7 I 0.11243 0.88757 0.25000 1.00000
I8 I 0.84502 0.68222 0.64289 1.00000
I9 I 0.64291 0.21463 0.46668 1.00000
I10 I 0.68222 0.84502 0.14289 1.00000
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