ThGaCl5
Alexandria ALEXAlex-ID: agm005754901 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_421_spg15
GaCl2 Ga ThCl4
2023-07-13 23:50:41.570543
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754901).
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 agm005754901
data_agm005754901
_cell_length_a 7.71164
_cell_length_b 7.71164
_cell_length_c 10.68948
_cell_angle_alpha 67.90499
_cell_angle_beta 67.90499
_cell_angle_gamma 70.97118
_cell_volume 532.99652
_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 0.50467 0.49533 0.75000 1.00000
Ga2 Ga 0.49533 0.50467 0.25000 1.00000
Cl1 Cl 0.27641 0.19085 0.86106 1.00000
Cl2 Cl 0.32228 0.74813 0.53994 1.00000
Cl3 Cl 0.19085 0.27641 0.36106 1.00000
Cl4 Cl 0.90707 0.09293 0.75000 1.00000
Cl5 Cl 0.25187 0.67772 0.96006 1.00000
Cl6 Cl 0.74813 0.32228 0.03994 1.00000
Cl7 Cl 0.09293 0.90707 0.25000 1.00000
Cl8 Cl 0.80915 0.72359 0.63894 1.00000
Cl9 Cl 0.67772 0.25187 0.46006 1.00000
Cl10 Cl 0.72359 0.80915 0.13894 1.00000
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