KCu4H7
Alexandria ALEXAlex-ID: agm006525439 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_913_spg44
KH7 Cu
2024-08-08 00:17:08.067110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006525439).
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 agm006525439
data_agm006525439
_cell_length_a 6.99824
_cell_length_b 6.99824
_cell_length_c 6.99824
_cell_angle_alpha 150.53025
_cell_angle_beta 132.91895
_cell_angle_gamma 56.52462
_cell_volume 122.66766
_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 0.16000 0.50000 0.66000 1.00000
Cu1 Cu 0.55067 0.88506 0.66561 1.00000
Cu2 Cu 0.55506 0.24953 0.30553 1.00000
Cu3 Cu 0.05600 0.75047 0.30553 1.00000
Cu4 Cu 0.78055 0.11494 0.66561 1.00000
H1 H 0.48627 0.12113 0.36514 1.00000
H2 H 0.24401 0.87887 0.36514 1.00000
H3 H 0.59011 0.37507 0.21503 1.00000
H4 H 0.83996 0.62493 0.21503 1.00000
H5 H 0.55197 0.76034 0.79162 1.00000
H6 H 0.03128 0.23966 0.79162 1.00000
H7 H 0.80896 0.00000 0.80896 1.00000
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