Ta2Cd(H4Pd)3
Alexandria ALEXAlex-ID: agm006606752 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_572_spg2
Cd(HPd)2 TaH5 TaPd3 H4Pd
2025-05-26 16:47:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006606752).
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 agm006606752
data_agm006606752
_cell_length_a 5.62630
_cell_length_b 5.58350
_cell_length_c 5.78054
_cell_angle_alpha 98.22445
_cell_angle_beta 83.56209
_cell_angle_gamma 122.17984
_cell_volume 151.97558
_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
Ta1 Ta 0.34531 0.67067 0.52235 1.00000
Ta2 Ta 0.66366 0.33282 0.49156 1.00000
Cd1 Cd 0.93822 0.96819 0.91729 1.00000
H1 H 0.57110 0.98285 0.33703 1.00000
H2 H 0.25874 0.76240 0.83911 1.00000
H3 H 0.98867 0.29770 0.52380 1.00000
H4 H 0.69519 0.36800 0.83535 1.00000
H5 H 0.40133 0.41519 0.66350 1.00000
H6 H 0.36488 0.15729 0.26197 1.00000
H7 H 0.41637 0.02722 0.66360 1.00000
H8 H 0.77985 0.25206 0.18185 1.00000
H9 H 0.01031 0.69490 0.53451 1.00000
H10 H 0.31056 0.64623 0.17839 1.00000
H11 H 0.65544 0.63562 0.35528 1.00000
H12 H 0.61113 0.86108 0.73300 1.00000
Pd1 Pd 0.01474 0.97709 0.39135 1.00000
Pd2 Pd 0.46500 0.43360 0.05968 1.00000
Pd3 Pd 0.00949 0.51708 0.01038 1.00000
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