KZn(H4Pt)2
Alexandria ALEXAlex-ID: agm007497868 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1163_spg2
K2H8Pt H10Pt ZnPt H3Pt
2024-02-11 10:33:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007497868).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007497868
data_agm007497868
_cell_length_a 3.54908
_cell_length_b 6.38940
_cell_length_c 8.63124
_cell_angle_alpha 73.78571
_cell_angle_beta 66.26462
_cell_angle_gamma 57.63212
_cell_volume 150.81728
_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 0.50000 0.50000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
H1 H 0.93436 0.98562 0.56807 1.00000
H2 H 0.99398 0.69403 0.79552 1.00000
H3 H 0.06564 0.01438 0.43193 1.00000
H4 H 0.26291 0.99392 0.73755 1.00000
H5 H 0.73709 0.00608 0.26245 1.00000
H6 H 0.43573 0.31114 0.75674 1.00000
H7 H 0.56427 0.68886 0.24326 1.00000
H8 H 0.00602 0.30597 0.20448 1.00000
Pt1 Pt 0.71854 0.00075 0.77447 1.00000
Pt2 Pt 0.28146 0.99925 0.22553 1.00000
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