TbZn(H3Rh)2
Alexandria ALEXAlex-ID: agm007456629 · 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
TbH6Rh ZnRh
2024-03-05 20:07:08.130147
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007456629).
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 agm007456629
data_agm007456629
_cell_length_a 6.11672
_cell_length_b 6.11672
_cell_length_c 5.47979
_cell_angle_alpha 78.46383
_cell_angle_beta 78.46383
_cell_angle_gamma 102.98769
_cell_volume 189.19107
_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 0.83851 0.16149 0.75000 1.00000
Tb2 Tb 0.16149 0.83851 0.25000 1.00000
Zn1 Zn 0.34234 0.65766 0.75000 1.00000
Zn2 Zn 0.65766 0.34234 0.25000 1.00000
H1 H 0.44865 0.96951 0.87406 1.00000
H2 H 0.03049 0.55135 0.62594 1.00000
H3 H 0.55135 0.03049 0.12594 1.00000
H4 H 0.96951 0.44865 0.37406 1.00000
H5 H 0.17974 0.18651 0.91501 1.00000
H6 H 0.81349 0.82026 0.58499 1.00000
H7 H 0.82026 0.81349 0.08499 1.00000
H8 H 0.18651 0.17974 0.41501 1.00000
H9 H 0.54277 0.33483 0.58807 1.00000
H10 H 0.66517 0.45723 0.91193 1.00000
H11 H 0.45723 0.66517 0.41193 1.00000
H12 H 0.33483 0.54277 0.08807 1.00000
Rh1 Rh 0.08926 0.32542 0.16019 1.00000
Rh2 Rh 0.67458 0.91074 0.33981 1.00000
Rh3 Rh 0.91074 0.67458 0.83981 1.00000
Rh4 Rh 0.32542 0.08926 0.66019 1.00000
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