KZnH3
Alexandria ALEXAlex-ID: agm079596004 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2898_spg15
ZnH2 K2ZnH4
2025-02-02 04:02:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079596004).
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 agm079596004
data_agm079596004
_cell_length_a 7.40395
_cell_length_b 7.41113
_cell_length_c 7.41105
_cell_angle_alpha 93.54230
_cell_angle_beta 118.49391
_cell_angle_gamma 117.49889
_cell_volume 295.54039
_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 0.01883 0.54412 0.04958 1.00000
K2 K 0.02752 0.96093 0.46598 1.00000
K3 K 0.50562 0.93661 0.96404 1.00000
K4 K 0.50522 0.53132 0.55002 1.00000
Zn1 Zn 0.08551 0.06181 0.96218 1.00000
Zn2 Zn 0.58469 0.06056 0.58181 1.00000
Zn3 Zn 0.89909 0.37680 0.46141 1.00000
Zn4 Zn 0.52321 0.49794 0.08410 1.00000
H1 H 0.67352 0.63731 0.98456 1.00000
H2 H 0.34525 0.81096 0.48308 1.00000
H3 H 0.02815 0.83925 0.82575 1.00000
H4 H 0.55766 0.22899 0.70323 1.00000
H5 H 0.17593 0.12233 0.21354 1.00000
H6 H 0.09361 0.53357 0.71467 1.00000
H7 H 0.65878 0.11647 0.40288 1.00000
H8 H 0.29110 0.24341 0.90714 1.00000
H9 H 0.47411 0.64604 0.20325 1.00000
H10 H 0.98325 0.29759 0.32292 1.00000
H11 H 0.73838 0.48219 0.31320 1.00000
H12 H 0.83056 0.07177 0.80667 1.00000
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