PrSm(H3Rh)2
Alexandria ALEXAlex-ID: agm007709855 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_574_spg15
PrH3Rh SmH3Rh
2024-05-14 00:53:13.635911
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709855).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007709855
data_agm007709855
_cell_length_a 6.13573
_cell_length_b 6.13573
_cell_length_c 6.54135
_cell_angle_alpha 77.52568
_cell_angle_beta 77.52568
_cell_angle_gamma 102.14299
_cell_volume 226.08122
_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
Pr1 Pr 0.40323 0.59677 0.25000 1.00000
Pr2 Pr 0.59677 0.40323 0.75000 1.00000
Sm1 Sm 0.84466 0.15534 0.25000 1.00000
Sm2 Sm 0.15534 0.84466 0.75000 1.00000
H1 H 0.42582 0.93144 0.39116 1.00000
H2 H 0.06856 0.57418 0.10884 1.00000
H3 H 0.57418 0.06856 0.60884 1.00000
H4 H 0.93144 0.42582 0.89116 1.00000
H5 H 0.16681 0.19954 0.48741 1.00000
H6 H 0.80046 0.83319 0.01259 1.00000
H7 H 0.83319 0.80046 0.51259 1.00000
H8 H 0.19954 0.16681 0.98741 1.00000
H9 H 0.55195 0.30304 0.12884 1.00000
H10 H 0.69696 0.44805 0.37116 1.00000
H11 H 0.44805 0.69696 0.87116 1.00000
H12 H 0.30304 0.55195 0.62884 1.00000
Rh1 Rh 0.06867 0.31604 0.69380 1.00000
Rh2 Rh 0.68396 0.93133 0.80620 1.00000
Rh3 Rh 0.93133 0.68396 0.30620 1.00000
Rh4 Rh 0.31604 0.06867 0.19380 1.00000
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