Th3AlTc
Alexandria ALEXAlex-ID: agm005803218 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1539_spg12
Th7Tc3 Th2Al Th2Al3Tc
2023-07-07 13:15:20.895472
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803218).
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
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# CIF generated by HEAS from Alexandria entry agm005803218
data_agm005803218
_cell_length_a 4.42710
_cell_length_b 7.62790
_cell_length_c 8.92146
_cell_angle_alpha 75.39914
_cell_angle_beta 75.63401
_cell_angle_gamma 73.13060
_cell_volume 273.97354
_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 0.83952 0.00697 0.31399 1.00000
Th2 Th 0.16048 0.99303 0.68601 1.00000
Th3 Th 0.59210 0.76348 0.05232 1.00000
Th4 Th 0.40790 0.23652 0.94768 1.00000
Th5 Th 0.86618 0.57153 0.69611 1.00000
Th6 Th 0.13382 0.42847 0.30389 1.00000
Al1 Al 0.43337 0.70049 0.43277 1.00000
Al2 Al 0.56663 0.29951 0.56723 1.00000
Tc1 Tc 0.23031 0.62819 0.91118 1.00000
Tc2 Tc 0.76969 0.37181 0.08882 1.00000
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