KZnH3
Alexandria ALEXAlex-ID: agm080382281 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2237_spg15
ZnH2 K2ZnH4
2025-02-24 09:45:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080382281).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm080382281
data_agm080382281
_cell_length_a 7.18594
_cell_length_b 7.18539
_cell_length_c 7.74393
_cell_angle_alpha 93.64525
_cell_angle_beta 118.86729
_cell_angle_gamma 114.34782
_cell_volume 301.24272
_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 0.90405 0.96772 0.92656 1.00000
K2 K 0.45748 0.39677 0.90533 1.00000
K3 K 0.00816 0.44758 0.40538 1.00000
K4 K 0.45872 0.02205 0.42618 1.00000
Zn1 Zn 0.62989 0.58574 0.48662 1.00000
Zn2 Zn 0.40103 0.85649 0.98676 1.00000
Zn3 Zn 0.95478 0.44646 0.87142 1.00000
Zn4 Zn 0.92522 0.91685 0.37150 1.00000
H1 H 0.83446 0.31602 0.99002 1.00000
H2 H 0.17480 0.15577 0.49033 1.00000
H3 H 0.34211 0.04543 0.01489 1.00000
H4 H 0.46924 0.67279 0.51497 1.00000
H5 H 0.93138 0.75392 0.21812 1.00000
H6 H 0.53581 0.38533 0.30281 1.00000
H7 H 0.89676 0.81725 0.55441 1.00000
H8 H 0.23800 0.65746 0.05482 1.00000
H9 H 0.77045 0.54359 0.72945 1.00000
H10 H 0.68662 0.95992 0.22954 1.00000
H11 H 0.41728 0.76649 0.80291 1.00000
H12 H 0.96375 0.28637 0.71800 1.00000
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