Ca(H3Pd)2
Alexandria ALEXAlex-ID: agm007016437 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1476_spg227
Ca(H6Pd)2 HPd CaH3Pd
2024-08-07 21:27:09.937308
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016437).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007016437
data_agm007016437
_cell_length_a 6.19890
_cell_length_b 6.19890
_cell_length_c 6.19890
_cell_angle_alpha 122.11198
_cell_angle_beta 117.90138
_cell_angle_gamma 90.02712
_cell_volume 168.13224
_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 0.37068 0.62068 0.75000 1.00000
Ca2 Ca 0.62932 0.37932 0.25000 1.00000
H1 H 0.34836 0.09836 0.25000 1.00000
H2 H 0.90148 0.65148 0.25000 1.00000
H3 H 0.34311 0.64986 0.22945 1.00000
H4 H 0.92042 0.11367 0.27055 1.00000
H5 H 0.34311 0.11367 0.69325 1.00000
H6 H 0.92042 0.64986 0.80675 1.00000
H7 H 0.65164 0.90164 0.75000 1.00000
H8 H 0.09852 0.34852 0.75000 1.00000
H9 H 0.65689 0.35014 0.77055 1.00000
H10 H 0.07958 0.88633 0.72945 1.00000
H11 H 0.65689 0.88633 0.30675 1.00000
H12 H 0.07958 0.35014 0.19325 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
Pd3 Pd 0.00000 0.00000 0.00000 1.00000
Pd4 Pd 0.50000 0.00000 0.50000 1.00000
获取直接链接