CaH6Pt5
Alexandria ALEXAlex-ID: agm007340163 · 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
AB5C6_110_spg12
CaH6Pt Pt
2024-03-15 20:28:08.464012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007340163).
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 agm007340163
data_agm007340163
_cell_length_a 4.91486
_cell_length_b 5.47370
_cell_length_c 5.63810
_cell_angle_alpha 86.04652
_cell_angle_beta 112.51994
_cell_angle_gamma 111.55778
_cell_volume 129.85595
_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
H1 H 0.26703 0.65102 0.38696 1.00000
H2 H 0.72377 0.61635 0.16829 1.00000
H3 H 0.75958 0.21557 0.18252 1.00000
H4 H 0.24042 0.78443 0.81748 1.00000
H5 H 0.27623 0.38365 0.83171 1.00000
H6 H 0.73297 0.34898 0.61304 1.00000
Pt1 Pt 0.92042 0.72078 0.53257 1.00000
Pt2 Pt 0.66434 0.39752 0.89387 1.00000
Pt3 Pt 0.50000 0.00000 0.50000 1.00000
Pt4 Pt 0.33566 0.60248 0.10613 1.00000
Pt5 Pt 0.07958 0.27922 0.46743 1.00000
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