CoCu2H8Pd3
Alexandria ALEXAlex-ID: agm006624809 · 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
AB2C3D8_675_spg1
H4Pd CoH Cu HPd
2024-02-29 15:49:50.739175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006624809).
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 agm006624809
data_agm006624809
_cell_length_a 4.27491
_cell_length_b 5.59815
_cell_length_c 5.13243
_cell_angle_alpha 74.42670
_cell_angle_beta 81.25270
_cell_angle_gamma 90.01159
_cell_volume 116.83305
_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
Co1 Co 0.24504 0.40511 0.38924 1.00000
Cu1 Cu 0.77936 0.70011 0.15776 1.00000
Cu2 Cu 0.77256 0.22547 0.16802 1.00000
H1 H 0.45280 0.83259 0.67452 1.00000
H2 H 0.99424 0.32793 0.70118 1.00000
H3 H 0.95660 0.81314 0.74646 1.00000
H4 H 0.51128 0.47489 0.10719 1.00000
H5 H 0.55997 0.98421 0.08069 1.00000
H6 H 0.15779 0.22844 0.20622 1.00000
H7 H 0.16312 0.67194 0.20513 1.00000
H8 H 0.43141 0.33768 0.65826 1.00000
Pd1 Pd 0.70656 0.07808 0.70312 1.00000
Pd2 Pd 0.70546 0.57617 0.69098 1.00000
Pd3 Pd 0.24658 0.90852 0.37754 1.00000
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