ThCu11Ni
Alexandria ALEXAlex-ID: agm005697874 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC11_5_spg12
ThCu3Ni2 ThCu6 Cu
2023-06-29 15:39:16.799318
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697874).
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 agm005697874
data_agm005697874
_cell_length_a 4.87885
_cell_length_b 6.45321
_cell_length_c 6.55366
_cell_angle_alpha 81.46543
_cell_angle_beta 68.14721
_cell_angle_gamma 66.50295
_cell_volume 175.63051
_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
Cu1 Cu 0.27251 0.22545 0.22590 1.00000
Cu2 Cu 0.72749 0.77455 0.77410 1.00000
Cu3 Cu 0.50159 0.77455 0.22590 1.00000
Cu4 Cu 0.49841 0.22545 0.77410 1.00000
Cu5 Cu 0.36666 0.64168 0.64746 1.00000
Cu6 Cu 0.63334 0.35832 0.35254 1.00000
Cu7 Cu 0.98588 0.35832 0.64746 1.00000
Cu8 Cu 0.01412 0.64168 0.35254 1.00000
Cu9 Cu 0.00000 0.50000 0.00000 1.00000
Cu10 Cu 0.50000 0.00000 0.50000 1.00000
Cu11 Cu 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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