AlCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007705385 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
AlCdPd2 H2
2024-02-09 02:13:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007705385).
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 agm007705385
data_agm007705385
_cell_length_a 6.08473
_cell_length_b 6.08473
_cell_length_c 5.15482
_cell_angle_alpha 79.76088
_cell_angle_beta 79.76088
_cell_angle_gamma 93.16116
_cell_volume 184.07877
_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
Al1 Al 0.60313 0.39687 0.25000 1.00000
Al2 Al 0.39687 0.60313 0.75000 1.00000
Cd1 Cd 0.15115 0.84885 0.25000 1.00000
Cd2 Cd 0.84885 0.15115 0.75000 1.00000
H1 H 0.55424 0.15569 0.09732 1.00000
H2 H 0.84431 0.44576 0.40268 1.00000
H3 H 0.44576 0.84431 0.90268 1.00000
H4 H 0.15569 0.55424 0.59732 1.00000
H5 H 0.81514 0.81689 0.03512 1.00000
H6 H 0.18311 0.18486 0.46488 1.00000
H7 H 0.18486 0.18311 0.96488 1.00000
H8 H 0.81689 0.81514 0.53512 1.00000
H9 H 0.53657 0.66651 0.36353 1.00000
H10 H 0.33349 0.46343 0.13647 1.00000
H11 H 0.46343 0.33349 0.63647 1.00000
H12 H 0.66651 0.53657 0.86353 1.00000
Pd1 Pd 0.95669 0.67466 0.79650 1.00000
Pd2 Pd 0.32534 0.04331 0.70350 1.00000
Pd3 Pd 0.04331 0.32534 0.20350 1.00000
Pd4 Pd 0.67466 0.95669 0.29650 1.00000
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