ZnH4Rh
Alexandria ALEXAlex-ID: agm006708237 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_137_spg2
Zn4Rh3 Zn(H2Rh)2 H2
2024-02-24 14:42:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006708237).
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 agm006708237
data_agm006708237
_cell_length_a 3.35238
_cell_length_b 4.78052
_cell_length_c 7.43490
_cell_angle_alpha 104.60619
_cell_angle_beta 99.44318
_cell_angle_gamma 109.28056
_cell_volume 104.76876
_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
Zn1 Zn 0.38792 0.43828 0.24910 1.00000
Zn2 Zn 0.61208 0.56172 0.75090 1.00000
H1 H 0.99011 0.35405 0.65042 1.00000
H2 H 0.00989 0.64595 0.34958 1.00000
H3 H 0.72927 0.83934 0.62357 1.00000
H4 H 0.27073 0.16066 0.37643 1.00000
H5 H 0.38525 0.06719 0.78193 1.00000
H6 H 0.61475 0.93281 0.21807 1.00000
H7 H 0.00000 0.50000 0.00000 1.00000
H8 H 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.94131 0.16466 0.81806 1.00000
Rh2 Rh 0.05869 0.83534 0.18194 1.00000
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