Cd(H2Rh)2
Alexandria ALEXAlex-ID: agm003453042 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_656_spg15
CdH2Rh H8Rh3 CdHRh
2022-02-17 17:34:48.486989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453042).
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 agm003453042
data_agm003453042
_cell_length_a 5.60739
_cell_length_b 5.60739
_cell_length_c 5.60682
_cell_angle_alpha 115.64134
_cell_angle_beta 115.62744
_cell_angle_gamma 97.74983
_cell_volume 131.57334
_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
Cd1 Cd 0.25010 0.75009 0.50000 1.00000
Cd2 Cd 0.99993 0.99993 0.00001 1.00000
H1 H 0.86466 0.17893 0.31418 1.00000
H2 H 0.38543 0.57105 0.18589 1.00000
H3 H 0.86474 0.55048 0.68581 1.00000
H4 H 0.82119 0.13533 0.68591 1.00000
H5 H 0.44942 0.13525 0.31411 1.00000
H6 H 0.38514 0.19953 0.81408 1.00000
H7 H 0.42884 0.61478 0.81420 1.00000
H8 H 0.80058 0.61462 0.18582 1.00000
Rh1 Rh 0.62495 0.37500 0.74996 1.00000
Rh2 Rh 0.62507 0.87499 0.25008 1.00000
Rh3 Rh 0.62494 0.37491 0.24990 1.00000
Rh4 Rh 0.12502 0.37509 0.75005 1.00000
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