Cd3H9Rh2
Alexandria ALEXAlex-ID: agm006367231 · 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
A2B3C9_1582_spg1
CdH2Rh CdH4 H8Rh3
2024-02-25 06:53:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006367231).
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 agm006367231
data_agm006367231
_cell_length_a 4.75765
_cell_length_b 5.10432
_cell_length_c 7.12813
_cell_angle_alpha 110.25669
_cell_angle_beta 79.63750
_cell_angle_gamma 115.98232
_cell_volume 145.90183
_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 0.66082 0.36164 0.39679 1.00000
Cd2 Cd 0.92237 0.91528 0.15776 1.00000
Cd3 Cd 0.36605 0.71508 0.81270 1.00000
H1 H 0.98415 0.35643 0.64001 1.00000
H2 H 0.85330 0.73254 0.83465 1.00000
H3 H 0.37139 0.26975 0.98364 1.00000
H4 H 0.39415 0.54793 0.34851 1.00000
H5 H 0.44943 0.88521 0.16533 1.00000
H6 H 0.44398 0.26892 0.64798 1.00000
H7 H 0.07325 0.72819 0.35629 1.00000
H8 H 0.89458 0.32355 0.99362 1.00000
H9 H 0.66608 0.00460 0.68976 1.00000
Rh1 Rh 0.21334 0.52849 0.16078 1.00000
Rh2 Rh 0.70711 0.36238 0.81218 1.00000
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