TbPr(H3Rh)2
Alexandria ALEXAlex-ID: agm007709237 · 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_420_spg15
PrH3Rh TbH3Rh
2024-04-22 08:43:33.068693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709237).
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 agm007709237
data_agm007709237
_cell_length_a 6.11049
_cell_length_b 6.11049
_cell_length_c 6.40515
_cell_angle_alpha 77.27683
_cell_angle_beta 77.27683
_cell_angle_gamma 101.95415
_cell_volume 219.18926
_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
Tb1 Tb 0.40305 0.59695 0.25000 1.00000
Tb2 Tb 0.59695 0.40305 0.75000 1.00000
Pr1 Pr 0.84439 0.15561 0.25000 1.00000
Pr2 Pr 0.15561 0.84439 0.75000 1.00000
H1 H 0.43139 0.92041 0.38274 1.00000
H2 H 0.07959 0.56861 0.11726 1.00000
H3 H 0.56861 0.07959 0.61726 1.00000
H4 H 0.92041 0.43139 0.88274 1.00000
H5 H 0.17238 0.20900 0.47271 1.00000
H6 H 0.79100 0.82762 0.02729 1.00000
H7 H 0.82762 0.79100 0.52729 1.00000
H8 H 0.20900 0.17238 0.97271 1.00000
H9 H 0.54164 0.31756 0.12239 1.00000
H10 H 0.68244 0.45836 0.37761 1.00000
H11 H 0.45836 0.68244 0.87761 1.00000
H12 H 0.31756 0.54164 0.62239 1.00000
Rh1 Rh 0.06664 0.32221 0.68533 1.00000
Rh2 Rh 0.67779 0.93336 0.81467 1.00000
Rh3 Rh 0.93336 0.67779 0.31467 1.00000
Rh4 Rh 0.32221 0.06664 0.18533 1.00000
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