KCu2P
Alexandria ALEXAlex-ID: agm005697402 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9492_spg74
K3Cu3P2 K2P3 Cu
2023-07-13 09:30:58.171516
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697402).
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 agm005697402
data_agm005697402
_cell_length_a 6.01896
_cell_length_b 8.51717
_cell_length_c 8.17442
_cell_angle_alpha 90.00005
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 419.05739
_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
K1 K 0.00000 0.25000 0.61793 1.00000
K2 K 0.50000 0.75000 0.11877 1.00000
K3 K 0.00000 0.75000 0.38207 1.00000
K4 K 0.50000 0.25000 0.88123 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.50000 0.50000 1.00000
Cu3 Cu 0.25016 0.75000 0.75041 1.00000
Cu4 Cu 0.74984 0.25000 0.24959 1.00000
Cu5 Cu 0.74984 0.75000 0.75041 1.00000
Cu6 Cu 0.25016 0.25000 0.24959 1.00000
Cu7 Cu 0.00000 0.50000 0.00000 1.00000
Cu8 Cu 0.50000 0.00000 0.50000 1.00000
P1 P 0.50000 0.75000 0.55063 1.00000
P2 P 0.50000 0.25000 0.44937 1.00000
P3 P 0.00000 0.25000 0.04999 1.00000
P4 P 0.00000 0.75000 0.95001 1.00000
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