TbTh(H3Rh)2
Alexandria ALEXAlex-ID: agm007799208 · 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_13_spg15
TbH3 TbH3Rh Th2(H2Rh)3
2024-03-15 23:34:34.879101
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007799208).
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 agm007799208
data_agm007799208
_cell_length_a 6.05592
_cell_length_b 6.05592
_cell_length_c 7.22030
_cell_angle_alpha 68.07633
_cell_angle_beta 68.07633
_cell_angle_gamma 84.55345
_cell_volume 227.57957
_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 0.85530 0.14470 0.75000 1.00000
Tb2 Tb 0.14470 0.85530 0.25000 1.00000
Th1 Th 0.35104 0.64896 0.75000 1.00000
Th2 Th 0.64896 0.35104 0.25000 1.00000
H1 H 0.13625 0.93153 0.90392 1.00000
H2 H 0.06847 0.86375 0.59608 1.00000
H3 H 0.86375 0.06847 0.09608 1.00000
H4 H 0.93153 0.13625 0.40392 1.00000
H5 H 0.24407 0.25044 0.02050 1.00000
H6 H 0.74956 0.75593 0.47950 1.00000
H7 H 0.75593 0.74956 0.97950 1.00000
H8 H 0.25044 0.24407 0.52050 1.00000
H9 H 0.58383 0.35159 0.60487 1.00000
H10 H 0.64841 0.41617 0.89513 1.00000
H11 H 0.41617 0.64841 0.39513 1.00000
H12 H 0.35159 0.58383 0.10487 1.00000
Rh1 Rh 0.15276 0.34868 0.24704 1.00000
Rh2 Rh 0.65132 0.84724 0.25296 1.00000
Rh3 Rh 0.84724 0.65132 0.75296 1.00000
Rh4 Rh 0.34868 0.15276 0.74704 1.00000
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