Th3Ta
Alexandria ALEXAlex-ID: agm005286399 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_3_spg194
Ta Th
2023-04-21 02:26:23.254321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286399).
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 agm005286399
data_agm005286399
_cell_length_a 6.75110
_cell_length_b 6.75110
_cell_length_c 5.75500
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 227.15683
_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 0.17514 0.35027 0.25000 1.00000
Th2 Th 0.64973 0.82486 0.25000 1.00000
Th3 Th 0.17514 0.82486 0.25000 1.00000
Th4 Th 0.82486 0.64973 0.75000 1.00000
Th5 Th 0.35027 0.17514 0.75000 1.00000
Th6 Th 0.82486 0.17514 0.75000 1.00000
Ta1 Ta 0.33333 0.66667 0.75000 1.00000
Ta2 Ta 0.66667 0.33333 0.25000 1.00000
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