K4ZnH6
Alexandria ALEXAlex-ID: agm006108403 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_222_spg9
K2ZnH4 KH
2023-07-10 12:12:55.957742
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006108403).
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 agm006108403
data_agm006108403
_cell_length_a 5.81597
_cell_length_b 7.14856
_cell_length_c 12.80395
_cell_angle_alpha 76.16476
_cell_angle_beta 76.87266
_cell_angle_gamma 65.99645
_cell_volume 467.10367
_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 0.40203 0.01002 0.62218 1.00000
K2 K 0.96577 0.51002 0.12218 1.00000
K3 K 0.86896 0.26277 0.43356 1.00000
K4 K 0.43471 0.76277 0.93356 1.00000
K5 K 0.07796 0.64183 0.66731 1.00000
K6 K 0.61290 0.14183 0.16731 1.00000
K7 K 0.70365 0.26085 0.79563 1.00000
K8 K 0.23986 0.76085 0.29563 1.00000
Zn1 Zn 0.68979 0.76152 0.41531 1.00000
Zn2 Zn 0.13337 0.26152 0.91531 1.00000
H1 H 0.42924 0.55417 0.13211 1.00000
H2 H 0.88448 0.05417 0.63211 1.00000
H3 H 0.45714 0.67852 0.47637 1.00000
H4 H 0.38797 0.17852 0.97637 1.00000
H5 H 0.61202 0.01308 0.41422 1.00000
H6 H 0.96068 0.51308 0.91422 1.00000
H7 H 0.96741 0.10967 0.97045 1.00000
H8 H 0.95247 0.60968 0.47045 1.00000
H9 H 0.08348 0.16126 0.24409 1.00000
H10 H 0.51118 0.66126 0.74409 1.00000
H11 H 0.23101 0.23251 0.78297 1.00000
H12 H 0.75352 0.73251 0.28297 1.00000
