Th2Cu12Ni5
Alexandria ALEXAlex-ID: agm005677608 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_274_spg166
Th2(CuNi)5 Cu
2023-06-26 01:38:08.837057
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677608).
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 agm005677608
data_agm005677608
_cell_length_a 6.43896
_cell_length_b 6.43896
_cell_length_c 6.43896
_cell_angle_alpha 83.32215
_cell_angle_beta 83.32214
_cell_angle_gamma 83.32214
_cell_volume 261.91805
_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 0.67602 0.67602 0.67602 1.00000
Th2 Th 0.32398 0.32398 0.32398 1.00000
Cu1 Cu 0.28928 0.71072 0.00000 1.00000
Cu2 Cu 0.71072 1.00000 0.28928 1.00000
Cu3 Cu 0.00000 0.28928 0.71072 1.00000
Cu4 Cu 0.71072 0.28928 1.00000 1.00000
Cu5 Cu 0.28928 0.00000 0.71072 1.00000
Cu6 Cu 1.00000 0.71072 0.28928 1.00000
Cu7 Cu 0.34630 0.34630 0.84424 1.00000
Cu8 Cu 0.34630 0.84424 0.34630 1.00000
Cu9 Cu 0.84424 0.34630 0.34630 1.00000
Cu10 Cu 0.65370 0.15576 0.65370 1.00000
Cu11 Cu 0.65370 0.65370 0.15576 1.00000
Cu12 Cu 0.15576 0.65370 0.65370 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Ni3 Ni 0.50000 0.00000 0.00000 1.00000
Ni4 Ni 0.90030 0.90030 0.90030 1.00000
Ni5 Ni 0.09970 0.09970 0.09970 1.00000
Get direct link