CaZn(H4Pt)2
Alexandria ALEXAlex-ID: agm007446510 · 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_23_spg2
CaH6Pt H2 ZnPt
2025-05-27 06:57:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446510).
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 agm007446510
data_agm007446510
_cell_length_a 4.72302
_cell_length_b 3.78152
_cell_length_c 7.61114
_cell_angle_alpha 106.88421
_cell_angle_beta 67.89990
_cell_angle_gamma 114.87448
_cell_volume 112.84317
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
H1 H 0.41586 0.67011 0.93615 1.00000
H2 H 0.95057 0.60089 0.24443 1.00000
H3 H 0.15505 0.33231 0.33038 1.00000
H4 H 0.58414 0.32989 0.06385 1.00000
H5 H 0.84495 0.66769 0.66962 1.00000
H6 H 0.04943 0.39911 0.75557 1.00000
H7 H 0.45069 0.05926 0.70030 1.00000
H8 H 0.54931 0.94074 0.29970 1.00000
Pt1 Pt 0.55035 0.44023 0.29511 1.00000
Pt2 Pt 0.44965 0.55977 0.70489 1.00000
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