YCd(CuH4)2
Alexandria ALEXAlex-ID: agm007478791 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_303_spg148
CdH4 YH3 Cu CuH4
2024-02-08 18:57:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478791).
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 agm007478791
data_agm007478791
_cell_length_a 4.14433
_cell_length_b 4.14433
_cell_length_c 7.12668
_cell_angle_alpha 76.94072
_cell_angle_beta 76.94072
_cell_angle_gamma 77.75775
_cell_volume 114.47099
_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
Y1 Y 0.50000 0.50000 0.00000 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.36026 0.36026 0.65817 1.00000
Cu2 Cu 0.63974 0.63974 0.34183 1.00000
H1 H 0.94935 0.94935 0.04636 1.00000
H2 H 0.65220 0.65220 0.57078 1.00000
H3 H 0.05065 0.05065 0.95364 1.00000
H4 H 0.34780 0.34780 0.42922 1.00000
H5 H 0.53810 0.06652 0.82620 1.00000
H6 H 0.46190 0.93348 0.17380 1.00000
H7 H 0.06652 0.53810 0.82620 1.00000
H8 H 0.93348 0.46190 0.17380 1.00000
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