Th(Cu3P2)2
Alexandria ALEXAlex-ID: agm003661900 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_181_spg121
CuP2 Th(CuP)2 Cu
2022-04-08 12:43:50.177284
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661900).
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 agm003661900
data_agm003661900
_cell_length_a 6.16172
_cell_length_b 6.16172
_cell_length_c 6.16172
_cell_angle_alpha 95.07094
_cell_angle_beta 117.11677
_cell_angle_gamma 117.11677
_cell_volume 171.90176
_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 0.00000 0.77117 0.48593 1.00000
Cu2 Cu 0.00000 0.48593 0.77117 1.00000
Cu3 Cu 0.71476 0.22883 0.22883 1.00000
Cu4 Cu 0.50000 0.00000 0.50000 1.00000
Cu5 Cu 0.28524 0.51407 0.51407 1.00000
Cu6 Cu 0.50000 0.50000 0.00000 1.00000
P1 P 0.00000 0.13674 0.57315 1.00000
P2 P 0.56359 0.42685 0.42685 1.00000
P3 P 0.00000 0.57315 0.13674 1.00000
P4 P 0.43641 0.86326 0.86326 1.00000
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